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

• ChemBase编号: 432088
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n1c(onc1CC(C)C)CN(C(=O)c1cnc(nc1)Nc1ccccc1)C
• Canonical SMILES: CC(Cc1noc(n1)CN(C(=O)c1cnc(nc1)Nc1ccccc1)C)C
• InChI: InChI=1S/C19H22N6O2/c1-13(2)9-16-23-17(27-24-16)12-25(3)18(26)14-10-20-19(21-11-14)22-15-7-5-4-6-8-15/h4-8,10-11,13H,9,12H2,1-3H3,(H,20,21,22)
• InChIKey: BNSNIFGFLUBXOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.809006
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7767003
• LogD (pH = 7.4): 2.7767036
• Log P: 2.7767055
• 摩尔折射率: 102.9829 cm^3
• 极化性: 37.808372 Å^3
• 极化表面积: 97.04 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: 6
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.93
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 7