1-cyclohexyl-N5-cyclopropyl-N3-methyl-4-oxo-N3-(quinolin-5-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 831754
• 分子式: C27H30N4O3
• 平均质量: 458.5521
• 单一同位素质量: 458.23179084
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NC1CC1)C(=O)N(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: CN(C(=O)c1cn(cc(c1=O)C(=O)NC1CC1)C1CCCCC1)Cc1cccc2c1cccn2
• InChI: InChI=1S/C27H30N4O3/c1-30(15-18-7-5-11-24-21(18)10-6-14-28-24)27(34)23-17-31(20-8-3-2-4-9-20)16-22(25(23)32)26(33)29-19-12-13-19/h5-7,10-11,14,16-17,19-20H,2-4,8-9,12-13,15H2,1H3,(H,29,33)
• InChIKey: VXPTZRFABARGPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N5-cyclopropyl-N3-methyl-4-oxo-N3-(quinolin-5-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-cyclohexyl-N5-cyclopropyl-N3-methyl-4-oxo-N3-(quinolin-5-ylmethyl)pyridine-3,5-dicarboxamide
• 别名: 1-cyclohexyl-N'-cyclopropyl-N-methyl-4-oxo-N-(5-quinolinylmethyl)-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.227412
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0173078
• LogD (pH = 7.4): 3.0351586
• Log P: 3.0353916
• 摩尔折射率: 130.1535 cm^3
• 极化性: 51.043655 Å^3
• 极化表面积: 82.61 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: 4
• 质子供体: 1
• Log P: 1.48
• LOG S: -5.71
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 6