2-tert-butyl-5-[3-(2-chlorophenyl)pyrrolidine-1-carbonyl]pyrimidin-4-ol

• ChemBase编号: 480596
• 分子式: C19H22ClN3O2
• 平均质量: 359.84988
• 单一同位素质量: 359.14005464
• SMILES: c1(C(=O)N2CC(c3c(Cl)cccc3)CC2)c(nc(nc1)C(C)(C)C)O
• Canonical SMILES: O=C(c1cnc(nc1O)C(C)(C)C)N1CCC(C1)c1ccccc1Cl
• InChI: InChI=1S/C19H22ClN3O2/c1-19(2,3)18-21-10-14(16(24)22-18)17(25)23-9-8-12(11-23)13-6-4-5-7-15(13)20/h4-7,10,12H,8-9,11H2,1-3H3,(H,21,22,24)
• InChIKey: RAHXVQAZJJCHDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-5-[3-(2-chlorophenyl)pyrrolidine-1-carbonyl]pyrimidin-4-ol
• IUPAC传统名: 2-tert-butyl-5-[3-(2-chlorophenyl)pyrrolidine-1-carbonyl]pyrimidin-4-ol
• 别名: 2-tert-butyl-5-{[3-(2-chlorophenyl)pyrrolidin-1-yl]carbonyl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.881554
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.0533457
• LogD (pH = 7.4): 5.05321
• Log P: 5.053349
• 摩尔折射率: 99.1277 cm^3
• 极化性: 37.387836 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.98
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 3