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

• ChemBase编号: 546325
• 分子式: C17H19N5O3S
• 平均质量: 373.42946
• 单一同位素质量: 373.12086049
• SMILES: c1(C(=O)N(Cc2nc(on2)CC(C)C)C)c(nc(nc1)c1sccc1)O
• Canonical SMILES: CC(Cc1onc(n1)CN(C(=O)c1cnc(nc1O)c1cccs1)C)C
• InChI: InChI=1S/C17H19N5O3S/c1-10(2)7-14-19-13(21-25-14)9-22(3)17(24)11-8-18-15(20-16(11)23)12-5-4-6-26-12/h4-6,8,10H,7,9H2,1-3H3,(H,18,20,23)
• InChIKey: DLPSIZSFLCYEPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.664174
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.8902109
• LogD (pH = 7.4): 3.8899841
• Log P: 3.890214
• 摩尔折射率: 109.1461 cm^3
• 极化性: 36.69645 Å^3
• 极化表面积: 105.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.98
• 极化表面积: 105.24 Å^2
• 可自由旋转的化学键: 6