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

• ChemBase编号: 842770
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(C(=O)N(Cc2nc(on2)CC(C)C)C)c(nc(nc1)c1ccccc1)O
• Canonical SMILES: CC(Cc1onc(n1)CN(C(=O)c1cnc(nc1O)c1ccccc1)C)C
• InChI: InChI=1S/C19H21N5O3/c1-12(2)9-16-21-15(23-27-16)11-24(3)19(26)14-10-20-17(22-18(14)25)13-7-5-4-6-8-13/h4-8,10,12H,9,11H2,1-3H3,(H,20,22,25)
• InChIKey: TZKBYJUCYLXINB-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-phenylpyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-methyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-2-phenylpyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-phenylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.779623
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.2505794
• LogD (pH = 7.4): 4.250407
• Log P: 4.250583
• 摩尔折射率: 112.2562 cm^3
• 极化性: 37.957973 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: 1.64
• LOG S: -3.28
• 极化表面积: 105.24 Å^2
• 可自由旋转的化学键: 6