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

• ChemBase编号: 848957
• 分子式: C13H20N6
• 平均质量: 260.3381
• 单一同位素质量: 260.17494467
• SMILES: n1c(c(cnc1N)CC)N(CCc1cn(nc1)C)C
• Canonical SMILES: CCc1cnc(nc1N(CCc1cnn(c1)C)C)N
• InChI: InChI=1S/C13H20N6/c1-4-11-8-15-13(14)17-12(11)18(2)6-5-10-7-16-19(3)9-10/h7-9H,4-6H2,1-3H3,(H2,14,15,17)
• InChIKey: ZKXZLBACPZIOOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.566738
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.76965046
• LogD (pH = 7.4): 1.8398314
• Log P: 2.0010812
• 摩尔折射率: 90.024 cm^3
• 极化性: 28.034231 Å^3
• 极化表面积: 72.86 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: 3
• 质子供体: 1
• Log P: 1.73
• LOG S: -2.73
• 极化表面积: 72.86 Å^2
• 可自由旋转的化学键: 5