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

• ChemBase编号: 574896
• 分子式: C20H19N3O3S
• 平均质量: 381.44816
• 单一同位素质量: 381.11471248
• SMILES: c1(C(=O)N2CC(c3c(C)cccc3)(CC2)O)c(nc(nc1)c1sccc1)O
• Canonical SMILES: Oc1nc(ncc1C(=O)N1CCC(C1)(O)c1ccccc1C)c1cccs1
• InChI: InChI=1S/C20H19N3O3S/c1-13-5-2-3-6-15(13)20(26)8-9-23(12-20)19(25)14-11-21-17(22-18(14)24)16-7-4-10-27-16/h2-7,10-11,26H,8-9,12H2,1H3,(H,21,22,24)
• InChIKey: YNDDCTYWMJPXAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.664804
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.5825605
• LogD (pH = 7.4): 3.5823343
• Log P: 3.5825636
• 摩尔折射率: 114.5918 cm^3
• 极化性: 39.561783 Å^3
• 极化表面积: 86.55 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: 2
• Log P: 1.31
• LOG S: -3.1
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 3