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

• ChemBase编号: 315476
• 分子式: C26H26N4O2S
• 平均质量: 458.57524
• 单一同位素质量: 458.17764709
• SMILES: c1(c(n(c(cc1=O)C)Cc1ncccc1)CCc1ccccc1)C(=O)NC(c1nccs1)C
• Canonical SMILES: CC(c1nccs1)NC(=O)c1c(=O)cc(n(c1CCc1ccccc1)Cc1ccccn1)C
• InChI: InChI=1S/C26H26N4O2S/c1-18-16-23(31)24(25(32)29-19(2)26-28-14-15-33-26)22(12-11-20-8-4-3-5-9-20)30(18)17-21-10-6-7-13-27-21/h3-10,13-16,19H,11-12,17H2,1-2H3,(H,29,32)
• InChIKey: QRXBMTSODDNMIB-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-[1-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-methyl-4-oxo-2-(2-phenylethyl)-1-(pyridin-2-ylmethyl)-N-[1-(1,3-thiazol-2-yl)ethyl]pyridine-3-carboxamide
• 别名: 6-methyl-4-oxo-2-(2-phenylethyl)-1-(2-pyridinylmethyl)-N-[1-(1,3-thiazol-2-yl)ethyl]-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.593774
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7617478
• LogD (pH = 7.4): 3.7790577
• Log P: 3.7792857
• 摩尔折射率: 132.1379 cm^3
• 极化性: 49.617607 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: 1.67
• LOG S: -6.4
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 8