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

• ChemBase编号: 674506
• 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)N(C(c1nccs1)C)C
• Canonical SMILES: CC(N(C(=O)c1c(=O)cc(n(c1CCc1ccccc1)Cc1ccncc1)C)C)c1nccs1
• InChI: InChI=1S/C27H28N4O2S/c1-19-17-24(32)25(27(33)30(3)20(2)26-29-15-16-34-26)23(10-9-21-7-5-4-6-8-21)31(19)18-22-11-13-28-14-12-22/h4-8,11-17,20H,9-10,18H2,1-3H3
• InChIKey: XPRBINBZZPWEGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.8991306
• LogD (pH = 7.4): 3.9211996
• Log P: 3.92149
• 摩尔折射率: 137.5568 cm^3
• 极化性: 51.457592 Å^3
• 极化表面积: 66.4 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: 0
• Log P: 1.23
• LOG S: -4.76
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 8