6-{[3-(dimethylamino)pyrrolidin-1-yl]methyl}-2-oxo-N-(quinolin-3-ylmethyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 699240
• 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(CC1)N(C)C)C(=O)NCc1cc2c(nc1)cccc2
• Canonical SMILES: CN(C1CCN(C1)Cc1ccc(c(=O)[nH]1)C(=O)NCc1cnc2c(c1)cccc2)C
• InChI: InChI=1S/C23H27N5O2/c1-27(2)19-9-10-28(15-19)14-18-7-8-20(23(30)26-18)22(29)25-13-16-11-17-5-3-4-6-21(17)24-12-16/h3-8,11-12,19H,9-10,13-15H2,1-2H3,(H,25,29)(H,26,30)
• InChIKey: ODHVDLSOELVJIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.251809
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6906374
• LogD (pH = 7.4): -1.327691
• Log P: 0.4285909
• 摩尔折射率: 119.0477 cm^3
• 极化性: 46.263012 Å^3
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.3
• LOG S: -3.21
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 6