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

• ChemBase编号: 644051
• 分子式: C27H28N4O2S
• 平均质量: 472.60182
• 单一同位素质量: 472.19329716
• SMILES: c1(c(n(c(cc1=O)C)Cc1ccncc1)CCc1ccccc1)C(=O)NC(c1nc(sc1)C)C
• Canonical SMILES: Cc1scc(n1)C(NC(=O)c1c(=O)cc(n(c1CCc1ccccc1)Cc1ccncc1)C)C
• InChI: InChI=1S/C27H28N4O2S/c1-18-15-25(32)26(27(33)29-19(2)23-17-34-20(3)30-23)24(10-9-21-7-5-4-6-8-21)31(18)16-22-11-13-28-14-12-22/h4-8,11-15,17,19H,9-10,16H2,1-3H3,(H,29,33)
• InChIKey: KHRCCBGXBYSGFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.962337
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8061364
• LogD (pH = 7.4): 3.828884
• Log P: 3.829184
• 摩尔折射率: 137.2516 cm^3
• 极化性: 51.373035 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.17
• LOG S: -6.44
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 8