6-methyl-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: 754933
• 分子式: C26H26N4O2S
• 平均质量: 458.57524
• 单一同位素质量: 458.17764709
• SMILES: c1(c(c(=O)cc(n1Cc1ncccc1)C)C(=O)NCc1nc(cs1)C)CCc1ccccc1
• Canonical SMILES: Cc1csc(n1)CNC(=O)c1c(=O)cc(n(c1CCc1ccccc1)Cc1ccccn1)C
• InChI: InChI=1S/C26H26N4O2S/c1-18-17-33-24(29-18)15-28-26(32)25-22(12-11-20-8-4-3-5-9-20)30(19(2)14-23(25)31)16-21-10-6-7-13-27-21/h3-10,13-14,17H,11-12,15-16H2,1-2H3,(H,28,32)
• InChIKey: YVZILJZPVSRSGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-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: 6-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-oxo-2-(2-phenylethyl)-1-(pyridin-2-ylmethyl)pyridine-3-carboxamide
• 别名: 6-methyl-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

• Acid pKa: 12.9762335
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3243747
• LogD (pH = 7.4): 3.3416655
• Log P: 3.3418918
• 摩尔折射率: 132.2355 cm^3
• 极化性: 49.53367 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: 1.86
• LOG S: -6.81
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 8