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

• ChemBase编号: 635690
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: n1c(noc1CCNC(=O)c1nc(nc(c1)C)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1noc(n1)CCNC(=O)c1cc(C)nc(n1)C
• InChI: InChI=1S/C18H19N5O2/c1-11-4-6-14(7-5-11)17-22-16(25-23-17)8-9-19-18(24)15-10-12(2)20-13(3)21-15/h4-7,10H,8-9H2,1-3H3,(H,19,24)
• InChIKey: LHYVVABWDUZVKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.109413
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9192443
• LogD (pH = 7.4): 2.9193585
• Log P: 2.9193602
• 摩尔折射率: 105.2487 cm^3
• 极化性: 35.34653 Å^3
• 极化表面积: 93.8 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: 1
• Log P: 2.49
• LOG S: -3.79
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 5