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

• ChemBase编号: 746621
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(nc2c([nH]1)cc(cc2)C)C1N(C(=O)c2cn(c(=O)cc2)C)CCC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C1CCCN1C(=O)c1ccc(=O)n(c1)C
• InChI: InChI=1S/C19H20N4O2/c1-12-5-7-14-15(10-12)21-18(20-14)16-4-3-9-23(16)19(25)13-6-8-17(24)22(2)11-13/h5-8,10-11,16H,3-4,9H2,1-2H3,(H,20,21)
• InChIKey: BHKQGOYKULTIBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.603457
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3688506
• LogD (pH = 7.4): 1.5285383
• Log P: 1.5310743
• 摩尔折射率: 95.7344 cm^3
• 极化性: 37.136963 Å^3
• 极化表面积: 69.3 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: 0.67
• LOG S: -2.23
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 2