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

• ChemBase编号: 756953
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: n1c(onc1CC(C)C)C(Nc1nc(nc(c1)C)c1cnccc1)C
• Canonical SMILES: CC(Cc1noc(n1)C(Nc1cc(C)nc(n1)c1cccnc1)C)C
• InChI: InChI=1S/C18H22N6O/c1-11(2)8-16-23-18(25-24-16)13(4)21-15-9-12(3)20-17(22-15)14-6-5-7-19-10-14/h5-7,9-11,13H,8H2,1-4H3,(H,20,21,22)
• InChIKey: JQZKIQKHMYAZFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.890255
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.1997757
• LogD (pH = 7.4): 3.6683097
• Log P: 3.6792567
• 摩尔折射率: 108.5258 cm^3
• 极化性: 36.490326 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: 2.57
• LOG S: -3.86
• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 6