N4-[3-(1H-imidazol-2-yl)propyl]-5,6-dimethylpyrimidine-2,4-diamine

• ChemBase编号: 763013
• 分子式: C12H18N6
• 平均质量: 246.31152
• 单一同位素质量: 246.15929461
• SMILES: n1c(c(c(nc1N)C)C)NCCCc1ncc[nH]1
• Canonical SMILES: Nc1nc(NCCCc2ncc[nH]2)c(c(n1)C)C
• InChI: InChI=1S/C12H18N6/c1-8-9(2)17-12(13)18-11(8)16-5-3-4-10-14-6-7-15-10/h6-7H,3-5H2,1-2H3,(H,14,15)(H3,13,16,17,18)
• InChIKey: MAZHTUZUSQVXSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[3-(1H-imidazol-2-yl)propyl]-5,6-dimethylpyrimidine-2,4-diamine
• IUPAC传统名: N4-[3-(1H-imidazol-2-yl)propyl]-5,6-dimethylpyrimidine-2,4-diamine
• 别名: N~4~-[3-(1H-imidazol-2-yl)propyl]-5,6-dimethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 13.758183
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.0101385
• LogD (pH = 7.4): -0.03932385
• Log P: 0.8164662
• 摩尔折射率: 73.8575 cm^3
• 极化性: 26.207058 Å^3
• 极化表面积: 92.51 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: 3
• Log P: 1.32
• LOG S: -2.16
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 5