N-cyclopropyl-6-(dimethylamino)-N-(1H-indol-5-ylmethyl)pyridine-3-carboxamide

• ChemBase ID: 317886
• Molecular Formular: C20H22N4O
• Molecular Mass: 334.41488
• Monoisotopic Mass: 334.17936134
• SMILES: C(=O)(N(C1CC1)Cc1cc2c([nH]cc2)cc1)c1cnc(N(C)C)cc1
• Canonical SMILES: O=C(N(C1CC1)Cc1ccc2c(c1)cc[nH]2)c1ccc(nc1)N(C)C
• InChI: InChI=1S/C20H22N4O/c1-23(2)19-8-4-16(12-22-19)20(25)24(17-5-6-17)13-14-3-7-18-15(11-14)9-10-21-18/h3-4,7-12,17,21H,5-6,13H2,1-2H3
• InChIKey: APTIBLCDJJCKMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-6-(dimethylamino)-N-(1H-indol-5-ylmethyl)pyridine-3-carboxamide
• IUPAC Traditional name: N-cyclopropyl-6-(dimethylamino)-N-(1H-indol-5-ylmethyl)pyridine-3-carboxamide
• Synonyms: N-cyclopropyl-6-(dimethylamino)-N-(1H-indol-5-ylmethyl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.408274
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9449642
• LogD (pH = 7.4): 3.043443
• Log P: 3.0448668
• Molar Refractivity: 100.4253 cm^3
• Polarizability: 38.53131 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.33
• LOG S: -3.63
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 5