2-cyclopropyl-5-[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 379595
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1(C(=O)N2C(c3nc4c([nH]3)cc(cc4)C)CCC2)c(=O)[nH]c(nc1)C1CC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C1CCCN1C(=O)c1cnc([nH]c1=O)C1CC1
• InChI: InChI=1S/C20H21N5O2/c1-11-4-7-14-15(9-11)23-18(22-14)16-3-2-8-25(16)20(27)13-10-21-17(12-5-6-12)24-19(13)26/h4,7,9-10,12,16H,2-3,5-6,8H2,1H3,(H,22,23)(H,21,24,26)
• InChIKey: DRENQEYBDOHXAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-5-[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-cyclopropyl-5-[2-(5-methyl-3H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]-3H-pyrimidin-4-one
• 别名: 2-cyclopropyl-5-{[2-(6-methyl-1H-benzimidazol-2-yl)-1-pyrrolidinyl]carbonyl}-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 8.946098
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5510763
• LogD (pH = 7.4): 1.7001513
• Log P: 1.7134378
• 摩尔折射率: 99.6164 cm^3
• 极化性: 39.219353 Å^3
• 极化表面积: 90.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.62
• LOG S: -2.38
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 3