4-methyl-5-[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase编号: 527745
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: c1(C(=O)N2C(c3nc4c([nH]3)cc(cc4)C)CCC2)c(c(c(=O)[nH]c1)C#N)C
• Canonical SMILES: N#Cc1c(=O)[nH]cc(c1C)C(=O)N1CCCC1c1nc2c([nH]1)cc(cc2)C
• InChI: InChI=1S/C20H19N5O2/c1-11-5-6-15-16(8-11)24-18(23-15)17-4-3-7-25(17)20(27)14-10-22-19(26)13(9-21)12(14)2/h5-6,8,10,17H,3-4,7H2,1-2H3,(H,22,26)(H,23,24)
• InChIKey: TWOIHYZJWSADMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-5-[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC传统名: 4-methyl-5-[2-(5-methyl-3H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]-2-oxo-1H-pyridine-3-carbonitrile
• 别名: 4-methyl-5-{[2-(6-methyl-1H-benzimidazol-2-yl)-1-pyrrolidinyl]carbonyl}-2-oxo-1,2-dihydro-3-pyridinecarbonitrile

理论计算性质

JChem

• Acid pKa: 7.011633
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1885747
• LogD (pH = 7.4): 0.9264929
• Log P: 1.2677774
• 摩尔折射率: 100.1733 cm^3
• 极化性: 38.82159 Å^3
• 极化表面积: 101.88 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: 4
• 质子供体: 2
• Log P: 0.6
• LOG S: -2.61
• 极化表面积: 105.64 Å^2
• 可自由旋转的化学键: 2