4,6-dimethyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}pyrimidin-2-amine

• ChemBase编号: 840190
• 分子式: C16H17N5O
• 平均质量: 295.33908
• 单一同位素质量: 295.14331019
• SMILES: n1c(noc1CNc1nc(cc(n1)C)C)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1noc(n1)CNc1nc(C)cc(n1)C
• InChI: InChI=1S/C16H17N5O/c1-10-5-4-6-13(7-10)15-20-14(22-21-15)9-17-16-18-11(2)8-12(3)19-16/h4-8H,9H2,1-3H3,(H,17,18,19)
• InChIKey: FTUVFUIEALFYQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.404418
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0069048
• LogD (pH = 7.4): 3.1503253
• Log P: 3.1525095
• 摩尔折射率: 97.0531 cm^3
• 极化性: 31.789976 Å^3
• 极化表面积: 76.73 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: 5
• 质子供体: 1
• Log P: 2.89
• LOG S: -3.83
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 4