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

• ChemBase编号: 668220
• 分子式: C17H18F2N6
• 平均质量: 344.3618264
• 单一同位素质量: 344.15610105
• SMILES: c1(n(nc(n1)CC(C)C)c1cc(c(cc1)F)F)c1c(nc(nc1)N)C
• Canonical SMILES: CC(Cc1nn(c(n1)c1cnc(nc1C)N)c1ccc(c(c1)F)F)C
• InChI: InChI=1S/C17H18F2N6/c1-9(2)6-15-23-16(12-8-21-17(20)22-10(12)3)25(24-15)11-4-5-13(18)14(19)7-11/h4-5,7-9H,6H2,1-3H3,(H2,20,21,22)
• InChIKey: PXLKMDCPFWDZDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.23123
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6285512
• LogD (pH = 7.4): 3.6325512
• Log P: 3.6326025
• 摩尔折射率: 103.4313 cm^3
• 极化性: 34.540104 Å^3
• 极化表面积: 82.51 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: 4
• 质子供体: 1
• Log P: 3.56
• LOG S: -4.75
• 极化表面积: 82.51 Å^2
• 可自由旋转的化学键: 4