5,6-dimethyl-3-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 416501
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(nc2c(n1C)cccc2)C1N(C(=O)c2c(=O)[nH]c(c(c2)C)C)CCC1
• Canonical SMILES: Cc1cc(c(=O)[nH]c1C)C(=O)N1CCCC1c1nc2c(n1C)cccc2
• InChI: InChI=1S/C20H22N4O2/c1-12-11-14(19(25)21-13(12)2)20(26)24-10-6-9-17(24)18-22-15-7-4-5-8-16(15)23(18)3/h4-5,7-8,11,17H,6,9-10H2,1-3H3,(H,21,25)
• InChIKey: RDHMZJSTAVQSDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-3-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 5,6-dimethyl-3-[2-(1-methyl-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]-1H-pyridin-2-one
• 别名: 5,6-dimethyl-3-{[2-(1-methyl-1H-benzimidazol-2-yl)-1-pyrrolidinyl]carbonyl}-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.002421
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5354526
• LogD (pH = 7.4): 1.6140697
• Log P: 1.6152761
• 摩尔折射率: 100.8694 cm^3
• 极化性: 38.97811 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.48
• LOG S: -3.02
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 2