5-[1-(2-methoxyphenyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]-4-methylpyrimidin-2-amine

• ChemBase编号: 353052
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: n1(c(nc(n1)CC(C)C)c1c(nc(nc1)N)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1nc(nc1c1cnc(nc1C)N)CC(C)C
• InChI: InChI=1S/C18H22N6O/c1-11(2)9-16-22-17(13-10-20-18(19)21-12(13)3)24(23-16)14-7-5-6-8-15(14)25-4/h5-8,10-11H,9H2,1-4H3,(H2,19,20,21)
• InChIKey: WCBHOFSZZLQZQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2-methoxyphenyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]-4-methylpyrimidin-2-amine
• IUPAC传统名: 5-[2-(2-methoxyphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-methylpyrimidin-2-amine
• 别名: 5-[3-isobutyl-1-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-4-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.228638
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.1385336
• LogD (pH = 7.4): 3.1425257
• Log P: 3.142577
• 摩尔折射率: 109.4617 cm^3
• 极化性: 37.717422 Å^3
• 极化表面积: 91.74 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: 5
• 质子供体: 1
• Log P: 3.39
• LOG S: -4.56
• 极化表面积: 91.74 Å^2
• 可自由旋转的化学键: 5