3-(2-methylphenyl)-1-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]pyrrolidin-3-ol

• ChemBase编号: 407005
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: N1(C(=O)c2cnc(nc2)c2cnccc2)CC(c2c(C)cccc2)(CC1)O
• Canonical SMILES: O=C(N1CCC(C1)(O)c1ccccc1C)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C21H20N4O2/c1-15-5-2-3-7-18(15)21(27)8-10-25(14-21)20(26)17-12-23-19(24-13-17)16-6-4-9-22-11-16/h2-7,9,11-13,27H,8,10,14H2,1H3
• InChIKey: ITHDOBRNYAUADU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methylphenyl)-1-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]pyrrolidin-3-ol
• IUPAC传统名: 3-(2-methylphenyl)-1-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]pyrrolidin-3-ol
• 别名: 3-(2-methylphenyl)-1-{[2-(3-pyridinyl)-5-pyrimidinyl]carbonyl}-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.659758
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7039266
• LogD (pH = 7.4): 1.7121351
• Log P: 1.7122412
• 摩尔折射率: 113.2506 cm^3
• 极化性: 39.367317 Å^3
• 极化表面积: 79.21 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: 5
• 质子供体: 1
• Log P: 0.63
• LOG S: -2.37
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 3