5-ethyl-N4,6-dimethyl-N4-[3-(1-methyl-1H-pyrazol-4-yl)propyl]pyrimidine-2,4-diamine

• ChemBase编号: 699278
• 分子式: C15H24N6
• 平均质量: 288.39126
• 单一同位素质量: 288.2062448
• SMILES: c1(nc(nc(c1CC)C)N)N(CCCc1cn(nc1)C)C
• Canonical SMILES: CCc1c(C)nc(nc1N(CCCc1cnn(c1)C)C)N
• InChI: InChI=1S/C15H24N6/c1-5-13-11(2)18-15(16)19-14(13)20(3)8-6-7-12-9-17-21(4)10-12/h9-10H,5-8H2,1-4H3,(H2,16,18,19)
• InChIKey: JVPNASUSMMAKLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N4,6-dimethyl-N4-[3-(1-methyl-1H-pyrazol-4-yl)propyl]pyrimidine-2,4-diamine
• IUPAC传统名: 5-ethyl-N4,6-dimethyl-N4-[3-(1-methylpyrazol-4-yl)propyl]pyrimidine-2,4-diamine
• 别名: 5-ethyl-N~4~,6-dimethyl-N~4~-[3-(1-methyl-1H-pyrazol-4-yl)propyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.74792
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.799256
• LogD (pH = 7.4): 2.057734
• Log P: 2.5770202
• 摩尔折射率: 99.2165 cm^3
• 极化性: 31.635723 Å^3
• 极化表面积: 72.86 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: 3
• 质子供体: 1
• Log P: 2.66
• LOG S: -3.82
• 极化表面积: 72.86 Å^2
• 可自由旋转的化学键: 6