N-cyclopropyl-2-{[(2,3-dimethyl-1H-indol-5-yl)methyl]amino}pyridine-4-carboxamide

• ChemBase ID: 768480
• Molecular Formular: C20H22N4O
• Molecular Mass: 334.41488
• Monoisotopic Mass: 334.17936134
• SMILES: [nH]1c(c(c2c1ccc(c2)CNc1nccc(C(=O)NC2CC2)c1)C)C
• Canonical SMILES: O=C(c1ccnc(c1)NCc1ccc2c(c1)c(C)c([nH]2)C)NC1CC1
• InChI: InChI=1S/C20H22N4O/c1-12-13(2)23-18-6-3-14(9-17(12)18)11-22-19-10-15(7-8-21-19)20(25)24-16-4-5-16/h3,6-10,16,23H,4-5,11H2,1-2H3,(H,21,22)(H,24,25)
• InChIKey: IWKVSSFDWHPCHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-2-{[(2,3-dimethyl-1H-indol-5-yl)methyl]amino}pyridine-4-carboxamide
• IUPAC Traditional name: N-cyclopropyl-2-{[(2,3-dimethyl-1H-indol-5-yl)methyl]amino}pyridine-4-carboxamide
• Synonyms: N-cyclopropyl-2-{[(2,3-dimethyl-1H-indol-5-yl)methyl]amino}isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4282055
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.817321
• LogD (pH = 7.4): 2.8977716
• Log P: 2.8989077
• Molar Refractivity: 101.4847 cm^3
• Polarizability: 38.37134 Å^3
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 3.04
• LOG S: -4.24
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 5