2-(dimethylamino)-N,4-dimethyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}pyrimidine-5-carboxamide

• ChemBase编号: 592918
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n1c(noc1CN(C(=O)c1c(nc(nc1)N(C)C)C)C)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1noc(n1)CN(C(=O)c1cnc(nc1C)N(C)C)C
• InChI: InChI=1S/C19H22N6O2/c1-12-7-6-8-14(9-12)17-22-16(27-23-17)11-25(5)18(26)15-10-20-19(24(3)4)21-13(15)2/h6-10H,11H2,1-5H3
• InChIKey: ZAXLPDXKNQYPQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.845457
• LogD (pH = 7.4): 2.8464072
• Log P: 2.8464193
• 摩尔折射率: 115.5682 cm^3
• 极化性: 38.404034 Å^3
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.95
• LOG S: -4.39
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 5