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

• ChemBase编号: 664642
• 分子式: C16H16N6O3S
• 平均质量: 372.40164
• 单一同位素质量: 372.1004594
• SMILES: N1(C(=O)c2c(nc(c3nc(sc3)C)nc2)O)C(c2nonc2C)CCC1
• Canonical SMILES: Cc1scc(n1)c1ncc(c(n1)O)C(=O)N1CCCC1c1nonc1C
• InChI: InChI=1S/C16H16N6O3S/c1-8-13(21-25-20-8)12-4-3-5-22(12)16(24)10-6-17-14(19-15(10)23)11-7-26-9(2)18-11/h6-7,12H,3-5H2,1-2H3,(H,17,19,23)
• InChIKey: PFWSVCGVXJOESI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.576613
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.2050319
• LogD (pH = 7.4): 2.2047544
• Log P: 2.2050354
• 摩尔折射率: 104.9155 cm^3
• 极化性: 35.086 Å^3
• 极化表面积: 118.13 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: 8
• 质子供体: 1
• Log P: -0.59
• LOG S: -2.72
• 极化表面积: 118.13 Å^2
• 可自由旋转的化学键: 3