2-({2-[4-(1H-imidazol-1-yl)phenyl]-1H-imidazol-1-yl}methyl)-4,6-dimethylpyrimidine

• ChemBase编号: 751951
• 分子式: C19H18N6
• 平均质量: 330.38642
• 单一同位素质量: 330.15929461
• SMILES: n1(c(ncc1)c1ccc(n2cncc2)cc1)Cc1nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)Cn1ccnc1c1ccc(cc1)n1cncc1
• InChI: InChI=1S/C19H18N6/c1-14-11-15(2)23-18(22-14)12-24-10-8-21-19(24)16-3-5-17(6-4-16)25-9-7-20-13-25/h3-11,13H,12H2,1-2H3
• InChIKey: AQJLRBYVSBIASK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[4-(1H-imidazol-1-yl)phenyl]-1H-imidazol-1-yl}methyl)-4,6-dimethylpyrimidine
• IUPAC传统名: 2-({2-[4-(imidazol-1-yl)phenyl]imidazol-1-yl}methyl)-4,6-dimethylpyrimidine
• 别名: 2-({2-[4-(1H-imidazol-1-yl)phenyl]-1H-imidazol-1-yl}methyl)-4,6-dimethylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2340477
• LogD (pH = 7.4): 2.4111276
• Log P: 2.4727788
• 摩尔折射率: 116.9301 cm^3
• 极化性: 37.598774 Å^3
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.06
• LOG S: -3.37
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 4