5-butyl-N4-[(4,6-dimethylpyrimidin-2-yl)methyl]-6-methylpyrimidine-2,4-diamine

• ChemBase编号: 563156
• 分子式: C16H24N6
• 平均质量: 300.40196
• 单一同位素质量: 300.2062448
• SMILES: n1c(c(c(nc1N)C)CCCC)NCc1nc(cc(n1)C)C
• Canonical SMILES: CCCCc1c(NCc2nc(C)cc(n2)C)nc(nc1C)N
• InChI: InChI=1S/C16H24N6/c1-5-6-7-13-12(4)21-16(17)22-15(13)18-9-14-19-10(2)8-11(3)20-14/h8H,5-7,9H2,1-4H3,(H3,17,18,21,22)
• InChIKey: PWPUVALCAQSKCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-butyl-N4-[(4,6-dimethylpyrimidin-2-yl)methyl]-6-methylpyrimidine-2,4-diamine
• IUPAC传统名: 5-butyl-N4-[(4,6-dimethylpyrimidin-2-yl)methyl]-6-methylpyrimidine-2,4-diamine
• 别名: 5-butyl-N~4~-[(4,6-dimethylpyrimidin-2-yl)methyl]-6-methylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.30811
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.8991794
• LogD (pH = 7.4): 2.1298242
• Log P: 2.6573606
• 摩尔折射率: 91.2823 cm^3
• 极化性: 33.03776 Å^3
• 极化表面积: 89.61 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: 4
• 质子供体: 2
• Log P: 3.52
• LOG S: -3.55
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 6