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

• ChemBase编号: 721028
• 分子式: C21H18N6O2
• 平均质量: 386.40662
• 单一同位素质量: 386.14912385
• SMILES: n1c(noc1CN(C(=O)c1cnc(nc1)c1ccncc1)C)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1noc(n1)CN(C(=O)c1cnc(nc1)c1ccncc1)C
• InChI: InChI=1S/C21H18N6O2/c1-14-4-3-5-16(10-14)20-25-18(29-26-20)13-27(2)21(28)17-11-23-19(24-12-17)15-6-8-22-9-7-15/h3-12H,13H2,1-2H3
• InChIKey: PVHUARYJSMJEQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.983955
• LogD (pH = 7.4): 2.9858735
• Log P: 2.985898
• 摩尔折射率: 129.8563 cm^3
• 极化性: 41.183292 Å^3
• 极化表面积: 97.9 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: 7
• 质子供体: 0
• Log P: 1.38
• LOG S: -3.2
• 极化表面积: 97.9 Å^2
• 可自由旋转的化学键: 5