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

• ChemBase编号: 553498
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c1(C(=O)N(Cc2nc(on2)CC(C)C)CC)c(nc(nc1)c1cnccc1)C
• Canonical SMILES: CCN(C(=O)c1cnc(nc1C)c1cccnc1)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C20H24N6O2/c1-5-26(12-17-24-18(28-25-17)9-13(2)3)20(27)16-11-22-19(23-14(16)4)15-7-6-8-21-10-15/h6-8,10-11,13H,5,9,12H2,1-4H3
• InChIKey: IORXXXSDXGXDHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.5620942
• LogD (pH = 7.4): 2.5702977
• Log P: 2.5704033
• 摩尔折射率: 117.145 cm^3
• 极化性: 40.050137 Å^3
• 极化表面积: 97.9 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: 7
• 质子供体: 0
• Log P: 1.55
• LOG S: -3.3
• 极化表面积: 97.9 Å^2
• 可自由旋转的化学键: 7