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

• ChemBase编号: 852802
• 分子式: C26H25N3O2S
• 平均质量: 443.5606
• 单一同位素质量: 443.16674806
• SMILES: c1(c(c(=O)cc(n1Cc1ncccc1)C)C(=O)NCc1sccc1)CCc1ccccc1
• Canonical SMILES: O=C(c1c(=O)cc(n(c1CCc1ccccc1)Cc1ccccn1)C)NCc1cccs1
• InChI: InChI=1S/C26H25N3O2S/c1-19-16-24(30)25(26(31)28-17-22-11-7-15-32-22)23(13-12-20-8-3-2-4-9-20)29(19)18-21-10-5-6-14-27-21/h2-11,14-16H,12-13,17-18H2,1H3,(H,28,31)
• InChIKey: MKNVWKNSBWGAEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.941244
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.3740745
• LogD (pH = 7.4): 4.39122
• Log P: 4.3914437
• 摩尔折射率: 129.9985 cm^3
• 极化性: 48.650707 Å^3
• 极化表面积: 62.3 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: 1
• Log P: 2.66
• LOG S: -7.04
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 8