N,2,6-trimethyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}pyrimidine-4-carboxamide

• ChemBase编号: 650505
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: n1c(noc1CN(C(=O)c1nc(nc(c1)C)C)C)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1noc(n1)CN(C(=O)c1cc(C)nc(n1)C)C
• InChI: InChI=1S/C18H19N5O2/c1-11-6-5-7-14(8-11)17-21-16(25-22-17)10-23(4)18(24)15-9-12(2)19-13(3)20-15/h5-9H,10H2,1-4H3
• InChIKey: JUMNMHVEDDQFQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2,6-trimethyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}pyrimidine-4-carboxamide
• IUPAC传统名: N,2,6-trimethyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}pyrimidine-4-carboxamide
• 别名: N,2,6-trimethyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}pyrimidine-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.964064
• LogD (pH = 7.4): 2.9641652
• Log P: 2.9641666
• 摩尔折射率: 105.446 cm^3
• 极化性: 35.346672 Å^3
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.69
• LOG S: -3.1
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 4