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

• ChemBase编号: 576990
• 分子式: C12H18N6
• 平均质量: 246.31152
• 单一同位素质量: 246.15929461
• SMILES: n1c(NC(c2cn(nc2)C)C)c(cnc1N)CC
• Canonical SMILES: CCc1cnc(nc1NC(c1cnn(c1)C)C)N
• InChI: InChI=1S/C12H18N6/c1-4-9-5-14-12(13)17-11(9)16-8(2)10-6-15-18(3)7-10/h5-8H,4H2,1-3H3,(H3,13,14,16,17)
• InChIKey: CSPZHCSGCUDYKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.551975
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.25020376
• LogD (pH = 7.4): 1.323248
• Log P: 1.4937295
• 摩尔折射率: 85.453 cm^3
• 极化性: 26.269682 Å^3
• 极化表面积: 81.65 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: 3
• 质子供体: 2
• Log P: 1.48
• LOG S: -1.84
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 4