4-({[4-(3-METHYLBENZOYL)PYRIDIN-2-YL]AMINO}METHYL)BENZENECARBOXIMIDAMIDE

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as pyridinecarboxylic acids and derivatives. These are compounds containing a pyridine ring bearing a carboxylic acid group or a derivative thereof.

Pyridinecarboxylic acids and derivatives

Organic compounds

Organoheterocyclic compounds

Pyridines and derivatives

Pyridinecarboxylic acids and derivatives

Calculated Property

kind Value Source
logP 3.12 ALOGPS
logS -4.8 ALOGPS
Water Solubility 5.61e-03 g/l ALOGPS
logP 3.44 ChemAxon
IUPAC Name 4-({[4-(3-methylbenzoyl)pyridin-2-yl]amino}methyl)benzene-1-carboximidamide ChemAxon
Traditional IUPAC Name 4-({[4-(3-methylbenzoyl)pyridin-2-yl]amino}methyl)benzenecarboximidamide ChemAxon
Molecular Weight 344.4097 ChemAxon
Monoisotopic Weight 344.163711282 ChemAxon
SMILES CC1=CC=CC(=C1)C(=O)C1=CC=NC(NCC2=CC=C(C=C2)C(N)=N)=C1 ChemAxon
Molecular Formula C21H20N4O ChemAxon
InChI InChI=1S/C21H20N4O/c1-14-3-2-4-17(11-14)20(26)18-9-10-24-19(12-18)25-13-15-5-7-16(8-6-15)21(22)23/h2-12H,13H2,1H3,(H3,22,23)(H,24,25) ChemAxon
InChIKey InChIKey=MBJYEMUMDMGQQC-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 91.86 ChemAxon
Refractivity 116.31 ChemAxon
Polarizability 36.75 ChemAxon
Rotatable Bond Count 6 ChemAxon
H Bond Acceptor Count 5 ChemAxon
H Bond Donor Count 3 ChemAxon
pKa (strongest acidic) 19.32 ChemAxon
pKa (strongest basic) 11.48 ChemAxon
Physiological Charge 1 ChemAxon
Number of Rings 3 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 1 ChemAxon

Target within organism

  • Prothrombin : in Human