N2-{[2-(1H-imidazol-1-yl)phenyl]methyl}-N4,N4,5-trimethylpyrimidine-2,4-diamine

• ChemBase编号: 768671
• 分子式: C17H20N6
• 平均质量: 308.3809
• 单一同位素质量: 308.17494467
• SMILES: n1c(c(cnc1NCc1c(n2cncc2)cccc1)C)N(C)C
• Canonical SMILES: CN(c1nc(NCc2ccccc2n2cncc2)ncc1C)C
• InChI: InChI=1S/C17H20N6/c1-13-10-19-17(21-16(13)22(2)3)20-11-14-6-4-5-7-15(14)23-9-8-18-12-23/h4-10,12H,11H2,1-3H3,(H,19,20,21)
• InChIKey: KVEOZGZPAVUHBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-{[2-(1H-imidazol-1-yl)phenyl]methyl}-N4,N4,5-trimethylpyrimidine-2,4-diamine
• IUPAC传统名: N2-{[2-(imidazol-1-yl)phenyl]methyl}-N4,N4,5-trimethylpyrimidine-2,4-diamine
• 别名: N~2~-[2-(1H-imidazol-1-yl)benzyl]-N~4~,N~4~,5-trimethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 15.333478
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2748569
• LogD (pH = 7.4): 2.7558162
• Log P: 2.90486
• 摩尔折射率: 105.2064 cm^3
• 极化性: 34.783627 Å^3
• 极化表面积: 58.87 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: 1
• Log P: 3.09
• LOG S: -4.09
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5