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

• ChemBase编号: 826163
• 分子式: C15H15N7O2S
• 平均质量: 357.3903
• 单一同位素质量: 357.10079376
• SMILES: C(=O)(N1C(c2nccs2)CCC1)c1c(nc(nc1)Cn1ncnc1)O
• Canonical SMILES: O=C(N1CCCC1c1nccs1)c1cnc(nc1O)Cn1cncn1
• InChI: InChI=1S/C15H15N7O2S/c23-13-10(6-18-12(20-13)7-21-9-16-8-19-21)15(24)22-4-1-2-11(22)14-17-3-5-25-14/h3,5-6,8-9,11H,1-2,4,7H2,(H,18,20,23)
• InChIKey: OUQKZIUDQXTESC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.763003
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.097364
• LogD (pH = 7.4): 1.0975599
• Log P: 1.0977478
• 摩尔折射率: 102.5236 cm^3
• 极化性: 33.443157 Å^3
• 极化表面积: 109.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -1.39
• LOG S: -1.93
• 极化表面积: 109.92 Å^2
• 可自由旋转的化学键: 4