4-hydroxy-N-methyl-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 671206
• 分子式: C16H20N8O3
• 平均质量: 372.3818
• 单一同位素质量: 372.16583654
• SMILES: c1(C(=O)N(Cc2nc(no2)CC(C)C)C)c(nc(nc1)Cn1ncnc1)O
• Canonical SMILES: CC(Cc1noc(n1)CN(C(=O)c1cnc(nc1O)Cn1cncn1)C)C
• InChI: InChI=1S/C16H20N8O3/c1-10(2)4-12-20-14(27-22-12)7-23(3)16(26)11-5-18-13(21-15(11)25)6-24-9-17-8-19-24/h5,8-10H,4,6-7H2,1-3H3,(H,18,21,25)
• InChIKey: ISDPWSFDVPEIJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-methyl-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-methyl-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}-2-(1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-[(3-isobutyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.767964
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.6780945
• LogD (pH = 7.4): 1.6781266
• Log P: 1.6783102
• 摩尔折射率: 109.0459 cm^3
• 极化性: 35.12608 Å^3
• 极化表面积: 135.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 1
• Log P: -1.18
• LOG S: -2.22
• 极化表面积: 135.95 Å^2
• 可自由旋转的化学键: 7