5-[3-hydroxy-3-(2-methylphenyl)pyrrolidine-1-carbonyl]-2-(pyridin-3-yl)pyrimidin-4-ol

• ChemBase编号: 710230
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: c1(C(=O)N2CC(c3c(C)cccc3)(CC2)O)c(nc(nc1)c1cnccc1)O
• Canonical SMILES: Oc1nc(ncc1C(=O)N1CCC(C1)(O)c1ccccc1C)c1cccnc1
• InChI: InChI=1S/C21H20N4O3/c1-14-5-2-3-7-17(14)21(28)8-10-25(13-21)20(27)16-12-23-18(24-19(16)26)15-6-4-9-22-11-15/h2-7,9,11-12,28H,8,10,13H2,1H3,(H,23,24,26)
• InChIKey: MJNUVUCAOGKIEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-hydroxy-3-(2-methylphenyl)pyrrolidine-1-carbonyl]-2-(pyridin-3-yl)pyrimidin-4-ol
• IUPAC传统名: 5-[3-hydroxy-3-(2-methylphenyl)pyrrolidine-1-carbonyl]-2-(pyridin-3-yl)pyrimidin-4-ol
• 别名: 5-{[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]carbonyl}-2-pyridin-3-ylpyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.73966
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.7011895
• LogD (pH = 7.4): 2.70887
• Log P: 2.7091658
• 摩尔折射率: 115.545 cm^3
• 极化性: 39.98136 Å^3
• 极化表面积: 99.44 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: 6
• 质子供体: 2
• Log P: 0.63
• LOG S: -2.48
• 极化表面积: 99.44 Å^2
• 可自由旋转的化学键: 3