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

• ChemBase编号: 540388
• 分子式: C24H25N3O2
• 平均质量: 387.4742
• 单一同位素质量: 387.19467706
• SMILES: c1(c(n(c(cc1=O)C)Cc1ncccc1)CCc1ccccc1)C(=O)NC1CC1
• Canonical SMILES: O=C(c1c(=O)cc(n(c1CCc1ccccc1)Cc1ccccn1)C)NC1CC1
• InChI: InChI=1S/C24H25N3O2/c1-17-15-22(28)23(24(29)26-19-11-12-19)21(13-10-18-7-3-2-4-8-18)27(17)16-20-9-5-6-14-25-20/h2-9,14-15,19H,10-13,16H2,1H3,(H,26,29)
• InChIKey: AXCQQCWJJIZPIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.127496
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2022846
• LogD (pH = 7.4): 3.2194302
• Log P: 3.2196536
• 摩尔折射率: 115.7072 cm^3
• 极化性: 43.364937 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.4
• LOG S: -5.81
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 7