N4-[2-(1H-imidazol-4-yl)ethyl]-N2,N2,5,6-tetramethylpyrimidine-2,4-diamine

• ChemBase编号: 859949
• 分子式: C13H20N6
• 平均质量: 260.3381
• 单一同位素质量: 260.17494467
• SMILES: n1c(nc(c(c1NCCc1nc[nH]c1)C)C)N(C)C
• Canonical SMILES: Cc1nc(nc(c1C)NCCc1c[nH]cn1)N(C)C
• InChI: InChI=1S/C13H20N6/c1-9-10(2)17-13(19(3)4)18-12(9)15-6-5-11-7-14-8-16-11/h7-8H,5-6H2,1-4H3,(H,14,16)(H,15,17,18)
• InChIKey: KADUELUWHSGDNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[2-(1H-imidazol-4-yl)ethyl]-N2,N2,5,6-tetramethylpyrimidine-2,4-diamine
• IUPAC传统名: N4-[2-(1H-imidazol-4-yl)ethyl]-N2,N2,5,6-tetramethylpyrimidine-2,4-diamine
• 别名: N~4~-[2-(1H-imidazol-4-yl)ethyl]-N~2~,N~2~,5,6-tetramethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 14.448659
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0843903
• LogD (pH = 7.4): 1.0036895
• Log P: 1.4730803
• 摩尔折射率: 78.9815 cm^3
• 极化性: 28.044857 Å^3
• 极化表面积: 69.73 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: 2
• Log P: 2.05
• LOG S: -2.85
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 5