6-methyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-oxo-2-(2-phenylethyl)-1-(pyridin-4-ylmethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 334057
• 分子式: C28H34N4O2
• 平均质量: 458.59516
• 单一同位素质量: 458.26817635
• SMILES: c1(c(c(=O)cc(n1Cc1ccncc1)C)C(=O)NCCC1N(CCC1)C)CCc1ccccc1
• Canonical SMILES: CN1CCCC1CCNC(=O)c1c(=O)cc(n(c1CCc1ccccc1)Cc1ccncc1)C
• InChI: InChI=1S/C28H34N4O2/c1-21-19-26(33)27(28(34)30-17-14-24-9-6-18-31(24)2)25(11-10-22-7-4-3-5-8-22)32(21)20-23-12-15-29-16-13-23/h3-5,7-8,12-13,15-16,19,24H,6,9-11,14,17-18,20H2,1-2H3,(H,30,34)
• InChIKey: LUTZIFNFNPRNEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-oxo-2-(2-phenylethyl)-1-(pyridin-4-ylmethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-methyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-oxo-2-(2-phenylethyl)-1-(pyridin-4-ylmethyl)pyridine-3-carboxamide
• 别名: 6-methyl-N-[2-(1-methyl-2-pyrrolidinyl)ethyl]-4-oxo-2-(2-phenylethyl)-1-(4-pyridinylmethyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.379597
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.18093774
• LogD (pH = 7.4): 1.9129987
• Log P: 3.2167861
• 摩尔折射率: 139.1139 cm^3
• 极化性: 52.263805 Å^3
• 极化表面积: 65.54 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: 1
• Log P: 2.31
• LOG S: -4.86
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 9