N,6-dimethyl-4-oxo-2-(2-phenylethyl)-1-(pyridin-2-ylmethyl)-N-(thiophen-3-ylmethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 598431
• 分子式: C27H27N3O2S
• 平均质量: 457.58718
• 单一同位素质量: 457.18239812
• SMILES: c1(c(n(c(cc1=O)C)Cc1ncccc1)CCc1ccccc1)C(=O)N(Cc1cscc1)C
• Canonical SMILES: CN(C(=O)c1c(=O)cc(n(c1CCc1ccccc1)Cc1ccccn1)C)Cc1cscc1
• InChI: InChI=1S/C27H27N3O2S/c1-20-16-25(31)26(27(32)29(2)17-22-13-15-33-19-22)24(12-11-21-8-4-3-5-9-21)30(20)18-23-10-6-7-14-28-23/h3-10,13-16,19H,11-12,17-18H2,1-2H3
• InChIKey: GNPMJTQALMSZRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.465311
• LogD (pH = 7.4): 4.482457
• Log P: 4.4826803
• 摩尔折射率: 135.1111 cm^3
• 极化性: 50.490383 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 2.22
• LOG S: -5.78
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 8