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

• ChemBase编号: 483413
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: n1c(noc1CC(C)C)CNc1nc(c2c(nc(cc2)C)C)ccn1
• Canonical SMILES: CC(Cc1onc(n1)CNc1nccc(n1)c1ccc(nc1C)C)C
• InChI: InChI=1S/C18H22N6O/c1-11(2)9-17-23-16(24-25-17)10-20-18-19-8-7-15(22-18)14-6-5-12(3)21-13(14)4/h5-8,11H,9-10H2,1-4H3,(H,19,20,22)
• InChIKey: OCZNCMZMLIONLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.254733
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5045412
• LogD (pH = 7.4): 2.9853566
• Log P: 2.996803
• 摩尔折射率: 97.609 cm^3
• 极化性: 37.08676 Å^3
• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.71
• LOG S: -3.98
• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 6