6-[(3-aminoazepan-1-yl)methyl]-2-oxo-N-(quinolin-3-ylmethyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 535633
• 分子式: C23H27N5O2
• 平均质量: 405.49278
• 单一同位素质量: 405.21647513
• SMILES: c1(c(=O)[nH]c(cc1)CN1CC(N)CCCC1)C(=O)NCc1cc2c(nc1)cccc2
• Canonical SMILES: NC1CCCCN(C1)Cc1ccc(c(=O)[nH]1)C(=O)NCc1cnc2c(c1)cccc2
• InChI: InChI=1S/C23H27N5O2/c24-18-6-3-4-10-28(14-18)15-19-8-9-20(23(30)27-19)22(29)26-13-16-11-17-5-1-2-7-21(17)25-12-16/h1-2,5,7-9,11-12,18H,3-4,6,10,13-15,24H2,(H,26,29)(H,27,30)
• InChIKey: WENBOEQORBUGOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3-aminoazepan-1-yl)methyl]-2-oxo-N-(quinolin-3-ylmethyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-[(3-aminoazepan-1-yl)methyl]-2-oxo-N-(quinolin-3-ylmethyl)-1H-pyridine-3-carboxamide
• 别名: 6-[(3-aminoazepan-1-yl)methyl]-2-oxo-N-(quinolin-3-ylmethyl)-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.2852335
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.8127632
• LogD (pH = 7.4): -1.306904
• Log P: 0.54227984
• 摩尔折射率: 118.224 cm^3
• 极化性: 46.263012 Å^3
• 极化表面积: 100.35 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: 5
• 质子供体: 3
• Log P: 0.1
• LOG S: -3.55
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 5