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

• ChemBase编号: 744883
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: n1c(noc1CC(C)C)CNC(=O)c1cnc(nc1)c1ccccc1
• Canonical SMILES: CC(Cc1onc(n1)CNC(=O)c1cnc(nc1)c1ccccc1)C
• InChI: InChI=1S/C18H19N5O2/c1-12(2)8-16-22-15(23-25-16)11-21-18(24)14-9-19-17(20-10-14)13-6-4-3-5-7-13/h3-7,9-10,12H,8,11H2,1-2H3,(H,21,24)
• InChIKey: BXULURWVESPLGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.765702
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.018069
• LogD (pH = 7.4): 3.01807
• Log P: 3.018072
• 摩尔折射率: 105.0651 cm^3
• 极化性: 35.49021 Å^3
• 极化表面积: 93.8 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: 6
• 质子供体: 1
• Log P: 2.47
• LOG S: -3.77
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 6