N-methyl-6-{[(3S)-2-oxoazepan-3-yl]amino}-N-(quinolin-2-ylmethyl)pyridine-3-carboxamide

• ChemBase ID: 374125
• Molecular Formular: C23H25N5O2
• Molecular Mass: 403.4769
• Monoisotopic Mass: 403.20082507
• SMILES: C(=O)(c1cnc(N[C@@H]2C(=O)NCCCC2)cc1)N(Cc1nc2c(cc1)cccc2)C
• Canonical SMILES: O=C1NCCCC[C@@H]1Nc1ccc(cn1)C(=O)N(Cc1ccc2c(n1)cccc2)C
• InChI: InChI=1S/C23H25N5O2/c1-28(15-18-11-9-16-6-2-3-7-19(16)26-18)23(30)17-10-12-21(25-14-17)27-20-8-4-5-13-24-22(20)29/h2-3,6-7,9-12,14,20H,4-5,8,13,15H2,1H3,(H,24,29)(H,25,27)/t20-/m0/s1
• InChIKey: PUJLKYKDWAWACK-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-6-{[(3S)-2-oxoazepan-3-yl]amino}-N-(quinolin-2-ylmethyl)pyridine-3-carboxamide
• IUPAC Traditional name: N-methyl-6-{[(3S)-2-oxoazepan-3-yl]amino}-N-(quinolin-2-ylmethyl)pyridine-3-carboxamide
• Synonyms: N-methyl-6-{[(3S)-2-oxo-3-azepanyl]amino}-N-(2-quinolinylmethyl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.5318985
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9362735
• LogD (pH = 7.4): 2.039947
• Log P: 2.0414402
• Molar Refractivity: 115.9827 cm^3
• Polarizability: 44.818886 Å^3
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.11
• LOG S: -4.23
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 5