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

• ChemBase编号: 374125
• 分子式: C23H25N5O2
• 平均质量: 403.4769
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: N-methyl-6-{[(3S)-2-oxoazepan-3-yl]amino}-N-(quinolin-2-ylmethyl)pyridine-3-carboxamide
• IUPAC传统名: N-methyl-6-{[(3S)-2-oxoazepan-3-yl]amino}-N-(quinolin-2-ylmethyl)pyridine-3-carboxamide
• 别名: N-methyl-6-{[(3S)-2-oxo-3-azepanyl]amino}-N-(2-quinolinylmethyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.5318985
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9362735
• LogD (pH = 7.4): 2.039947
• Log P: 2.0414402
• 摩尔折射率: 115.9827 cm^3
• 极化性: 44.818886 Å^3
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.11
• LOG S: -4.23
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 5