6-{[(cyclopropylmethyl)(propyl)amino]methyl}-2-oxo-N-(quinolin-3-ylmethyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 418687
• 分子式: C24H28N4O2
• 平均质量: 404.50472
• 单一同位素质量: 404.22122616
• SMILES: c1(c(=O)[nH]c(cc1)CN(CC1CC1)CCC)C(=O)NCc1cc2c(nc1)cccc2
• Canonical SMILES: CCCN(Cc1ccc(c(=O)[nH]1)C(=O)NCc1cnc2c(c1)cccc2)CC1CC1
• InChI: InChI=1S/C24H28N4O2/c1-2-11-28(15-17-7-8-17)16-20-9-10-21(24(30)27-20)23(29)26-14-18-12-19-5-3-4-6-22(19)25-13-18/h3-6,9-10,12-13,17H,2,7-8,11,14-16H2,1H3,(H,26,29)(H,27,30)
• InChIKey: BFEISHJPKGPESK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(cyclopropylmethyl)(propyl)amino]methyl}-2-oxo-N-(quinolin-3-ylmethyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-{[(cyclopropylmethyl)(propyl)amino]methyl}-2-oxo-N-(quinolin-3-ylmethyl)-1H-pyridine-3-carboxamide
• 别名: 6-{[(cyclopropylmethyl)(propyl)amino]methyl}-2-oxo-N-(3-quinolinylmethyl)-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.238856
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.807331
• LogD (pH = 7.4): 0.79038274
• Log P: 2.1686761
• 摩尔折射率: 119.6766 cm^3
• 极化性: 46.58382 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.45
• LOG S: -4.56
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 7