5-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidine-1-carbonyl]-2-(thiophen-2-yl)pyrimidin-4-ol

• ChemBase编号: 407751
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: n1(nc(cc1C)C)C1CN(C(=O)c2c(nc(nc2)c2sccc2)O)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)C(=O)c1cnc(nc1O)c1cccs1
• InChI: InChI=1S/C18H19N5O2S/c1-11-8-12(2)23(21-11)13-5-6-22(10-13)18(25)14-9-19-16(20-17(14)24)15-4-3-7-26-15/h3-4,7-9,13H,5-6,10H2,1-2H3,(H,19,20,24)
• InChIKey: RPVKNCFBZDKGNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.666352
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.735639
• LogD (pH = 7.4): 2.7381475
• Log P: 2.7384114
• 摩尔折射率: 121.4897 cm^3
• 极化性: 37.537403 Å^3
• 极化表面积: 84.14 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: 1.11
• LOG S: -2.84
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3