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

• ChemBase编号: 528844
• 分子式: C19H19N5O4
• 平均质量: 381.38526
• 单一同位素质量: 381.14370411
• SMILES: N1(C(=O)c2c(nc(nc2)COc2ccccc2)O)C(c2nonc2C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1nonc1C)c1cnc(nc1O)COc1ccccc1
• InChI: InChI=1S/C19H19N5O4/c1-12-17(23-28-22-12)15-8-5-9-24(15)19(26)14-10-20-16(21-18(14)25)11-27-13-6-3-2-4-7-13/h2-4,6-7,10,15H,5,8-9,11H2,1H3,(H,20,21,25)
• InChIKey: OHKFDZVSZTVWIG-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-(phenoxymethyl)pyrimidin-4-ol
• IUPAC传统名: 5-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidine-1-carbonyl]-2-(phenoxymethyl)pyrimidin-4-ol
• 别名: 5-{[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]carbonyl}-2-(phenoxymethyl)pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.558338
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.6705396
• LogD (pH = 7.4): 2.6702504
• Log P: 2.6705434
• 摩尔折射率: 100.8138 cm^3
• 极化性: 37.29993 Å^3
• 极化表面积: 114.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.27
• LOG S: -3.52
• 极化表面积: 114.47 Å^2
• 可自由旋转的化学键: 5