2-(cyclopentylmethyl)-1,6-dimethyl-4-oxo-N-(pyridin-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 789103
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(c(n(c(cc1=O)C)C)CC1CCCC1)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(c1c(=O)cc(n(c1CC1CCCC1)C)C)NCc1ccccn1
• InChI: InChI=1S/C20H25N3O2/c1-14-11-18(24)19(17(23(14)2)12-15-7-3-4-8-15)20(25)22-13-16-9-5-6-10-21-16/h5-6,9-11,15H,3-4,7-8,12-13H2,1-2H3,(H,22,25)
• InChIKey: AGDFVXPJENRLHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.638342
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.314746
• LogD (pH = 7.4): 2.3324842
• Log P: 2.3327157
• 摩尔折射率: 100.3494 cm^3
• 极化性: 37.52599 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.59
• LOG S: -4.83
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 5