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

• ChemBase编号: 758264
• 分子式: C15H24N6
• 平均质量: 288.39126
• 单一同位素质量: 288.2062448
• SMILES: c1(nc(nc(c1CCCC)C)N)N(Cc1cn(nc1)C)C
• Canonical SMILES: CCCCc1c(C)nc(nc1N(Cc1cnn(c1)C)C)N
• InChI: InChI=1S/C15H24N6/c1-5-6-7-13-11(2)18-15(16)19-14(13)20(3)9-12-8-17-21(4)10-12/h8,10H,5-7,9H2,1-4H3,(H2,16,18,19)
• InChIKey: HXPNJLVLZUVKLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.720623
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.97052413
• LogD (pH = 7.4): 2.2456748
• Log P: 2.7329276
• 摩尔折射率: 99.0625 cm^3
• 极化性: 31.709068 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: 3.05
• LOG S: -3.56
• 极化表面积: 72.86 Å^2
• 可自由旋转的化学键: 6