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

• ChemBase编号: 630864
• 分子式: C25H24N4O2S
• 平均质量: 444.54866
• 单一同位素质量: 444.16199703
• SMILES: c1(c(c(=O)cc(n1Cc1ncccc1)C)C(=O)NCc1nccs1)CCc1ccccc1
• Canonical SMILES: O=C(c1c(=O)cc(n(c1CCc1ccccc1)Cc1ccccn1)C)NCc1nccs1
• InChI: InChI=1S/C25H24N4O2S/c1-18-15-22(30)24(25(31)28-16-23-27-13-14-32-23)21(11-10-19-7-3-2-4-8-19)29(18)17-20-9-5-6-12-26-20/h2-9,12-15H,10-11,16-17H2,1H3,(H,28,31)
• InChIKey: ZNPZYZBTFKQHPQ-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-(1,3-thiazol-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-methyl-4-oxo-2-(2-phenylethyl)-1-(pyridin-2-ylmethyl)-N-(1,3-thiazol-2-ylmethyl)pyridine-3-carboxamide
• 别名: 6-methyl-4-oxo-2-(2-phenylethyl)-1-(2-pyridinylmethyl)-N-(1,3-thiazol-2-ylmethyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.853079
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1929564
• LogD (pH = 7.4): 3.2102942
• Log P: 3.2105215
• 摩尔折射率: 127.644 cm^3
• 极化性: 47.776875 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: 1.36
• LOG S: -6.18
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 8