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

• ChemBase编号: 433462
• 分子式: C15H16N8O3
• 平均质量: 356.33934
• 单一同位素质量: 356.13453641
• SMILES: N1(C(=O)c2c(nc(nc2)Cn2ncnc2)O)C(c2nonc2C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1nonc1C)c1cnc(nc1O)Cn1cncn1
• InChI: InChI=1S/C15H16N8O3/c1-9-13(21-26-20-9)11-3-2-4-23(11)15(25)10-5-17-12(19-14(10)24)6-22-8-16-7-18-22/h5,7-8,11H,2-4,6H2,1H3,(H,17,19,24)
• InChIKey: LLPDLUBPUUVRNJ-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-(1H-1,2,4-triazol-1-ylmethyl)pyrimidin-4-ol
• IUPAC传统名: 5-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidine-1-carbonyl]-2-(1,2,4-triazol-1-ylmethyl)pyrimidin-4-ol
• 别名: 5-{[2-(4-methyl-1,2,5-oxadiazol-3-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: 10.76359
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.45325485
• LogD (pH = 7.4): 0.45328498
• Log P: 0.45347047
• 摩尔折射率: 102.4281 cm^3
• 极化性: 32.608147 Å^3
• 极化表面积: 135.95 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: 9
• 质子供体: 1
• Log P: -2.29
• LOG S: -1.15
• 极化表面积: 135.95 Å^2
• 可自由旋转的化学键: 4