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

• ChemBase编号: 822619
• 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)Cc1ncccc1)CCc1ccccc1)C(=O)N(Cc1nc(cs1)C)C
• Canonical SMILES: Cc1csc(n1)CN(C(=O)c1c(=O)cc(n(c1CCc1ccccc1)Cc1ccccn1)C)C
• InChI: InChI=1S/C27H28N4O2S/c1-19-18-34-25(29-19)17-30(3)27(33)26-23(13-12-21-9-5-4-6-10-21)31(20(2)15-24(26)32)16-22-11-7-8-14-28-22/h4-11,14-15,18H,12-13,16-17H2,1-3H3
• InChIKey: SZYPVUSYYJUIQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,6-dimethyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-oxo-2-(2-phenylethyl)-1-(pyridin-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N,6-dimethyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-oxo-2-(2-phenylethyl)-1-(pyridin-2-ylmethyl)pyridine-3-carboxamide
• 别名: N,6-dimethyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-oxo-2-(2-phenylethyl)-1-(2-pyridinylmethyl)-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): 3.548052
• LogD (pH = 7.4): 3.5653424
• Log P: 3.5655677
• 摩尔折射率: 137.1322 cm^3
• 极化性: 51.37461 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: 1.42
• LOG S: -5.61
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 8