N2-[1-(1H-imidazol-1-yl)butan-2-yl]-N4,N4,5-trimethylpyrimidine-2,4-diamine

• ChemBase编号: 819153
• 分子式: C14H22N6
• 平均质量: 274.36468
• 单一同位素质量: 274.19059473
• SMILES: n1c(c(cnc1NC(Cn1cncc1)CC)C)N(C)C
• Canonical SMILES: CCC(Nc1ncc(c(n1)N(C)C)C)Cn1cncc1
• InChI: InChI=1S/C14H22N6/c1-5-12(9-20-7-6-15-10-20)17-14-16-8-11(2)13(18-14)19(3)4/h6-8,10,12H,5,9H2,1-4H3,(H,16,17,18)
• InChIKey: FVKBDIJWSLWXLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-[1-(1H-imidazol-1-yl)butan-2-yl]-N4,N4,5-trimethylpyrimidine-2,4-diamine
• IUPAC传统名: N2-[1-(imidazol-1-yl)butan-2-yl]-N4,N4,5-trimethylpyrimidine-2,4-diamine
• 别名: N~2~-[1-(1H-imidazol-1-ylmethyl)propyl]-N~4~,N~4~,5-trimethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 15.318322
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.57745457
• LogD (pH = 7.4): 2.0798755
• Log P: 2.2632468
• 摩尔折射率: 83.5287 cm^3
• 极化性: 29.956984 Å^3
• 极化表面积: 58.87 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: 2.52
• LOG S: -3.36
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6