2-(2-ethyl-4-methyl-1H-imidazol-5-yl)-5,6-dimethyl-1H-1,3-benzodiazole

• ChemBase编号: 635449
• 分子式: C15H18N4
• 平均质量: 254.33022
• 单一同位素质量: 254.1531466
• SMILES: c1(c2nc3c([nH]2)cc(c(c3)C)C)c(nc([nH]1)CC)C
• Canonical SMILES: CCc1[nH]c(c(n1)C)c1[nH]c2c(n1)cc(c(c2)C)C
• InChI: InChI=1S/C15H18N4/c1-5-13-16-10(4)14(19-13)15-17-11-6-8(2)9(3)7-12(11)18-15/h6-7H,5H2,1-4H3,(H,16,19)(H,17,18)
• InChIKey: KNVHAKORCVYHNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-4-methyl-1H-imidazol-5-yl)-5,6-dimethyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-(2-ethyl-5-methyl-3H-imidazol-4-yl)-5,6-dimethyl-1H-1,3-benzodiazole
• 别名: 2-(2-ethyl-4-methyl-1H-imidazol-5-yl)-5,6-dimethyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.560349
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.3712819
• LogD (pH = 7.4): 3.0462234
• Log P: 3.0676188
• 摩尔折射率: 86.6439 cm^3
• 极化性: 30.666428 Å^3
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.63
• LOG S: -4.15
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 2