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

• ChemBase编号: 427061
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: n1c(onc1C(C)C)C(Nc1nc(c2c(nc(cc2)C)C)ccn1)C
• Canonical SMILES: Cc1ccc(c(n1)C)c1ccnc(n1)NC(c1onc(n1)C(C)C)C
• InChI: InChI=1S/C18H22N6O/c1-10(2)16-23-17(25-24-16)13(5)21-18-19-9-8-15(22-18)14-7-6-11(3)20-12(14)4/h6-10,13H,1-5H3,(H,19,21,22)
• InChIKey: CNXYJRQMYANJNE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.476136
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.837942
• LogD (pH = 7.4): 3.3183465
• Log P: 3.3297906
• 摩尔折射率: 97.5278 cm^3
• 极化性: 37.085957 Å^3
• 极化表面积: 89.62 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: 2.52
• LOG S: -3.82
• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 5