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

• ChemBase编号: 313643
• 分子式: C17H15N5O2S
• 平均质量: 353.3983
• 单一同位素质量: 353.09464575
• SMILES: C(=O)(N1C(c2nccs2)CCC1)c1c(nc(nc1)c1ncccc1)O
• Canonical SMILES: O=C(N1CCCC1c1nccs1)c1cnc(nc1O)c1ccccn1
• InChI: InChI=1S/C17H15N5O2S/c23-15-11(10-20-14(21-15)12-4-1-2-6-18-12)17(24)22-8-3-5-13(22)16-19-7-9-25-16/h1-2,4,6-7,9-10,13H,3,5,8H2,(H,20,21,23)
• InChIKey: CXKHSRMYOFXJTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.604029
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.823163
• LogD (pH = 7.4): 2.8231003
• Log P: 2.8233669
• 摩尔折射率: 103.205 cm^3
• 极化性: 35.423283 Å^3
• 极化表面积: 92.1 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: 1
• Log P: 0.35
• LOG S: -3.39
• 极化表面积: 92.1 Å^2
• 可自由旋转的化学键: 3