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

• ChemBase编号: 463659
• 分子式: C17H16N6O3
• 平均质量: 352.34734
• 单一同位素质量: 352.1283884
• SMILES: N1(C(=O)c2c(nc(nc2)c2cnccc2)O)C(c2nonc2C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1nonc1C)c1cnc(nc1O)c1cccnc1
• InChI: InChI=1S/C17H16N6O3/c1-10-14(22-26-21-10)13-5-3-7-23(13)17(25)12-9-19-15(20-16(12)24)11-4-2-6-18-8-11/h2,4,6,8-9,13H,3,5,7H2,1H3,(H,19,20,24)
• InChIKey: MSUXXQZYCACAHU-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-(pyridin-3-yl)pyrimidin-4-ol
• IUPAC传统名: 5-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidine-1-carbonyl]-2-(pyridin-3-yl)pyrimidin-4-ol
• 别名: 5-{[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]carbonyl}-2-pyridin-3-ylpyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.734336
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.7840015
• LogD (pH = 7.4): 1.7916782
• Log P: 1.7919763
• 摩尔折射率: 103.4815 cm^3
• 极化性: 34.55267 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: -0.54
• LOG S: -2.62
• 极化表面积: 118.13 Å^2
• 可自由旋转的化学键: 3