3-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-1-(6-methyl-1H-1,3-benzodiazol-7-yl)urea

• ChemBase编号: 527554
• 分子式: C16H20N6O
• 平均质量: 312.3696
• 单一同位素质量: 312.16985929
• SMILES: c12c(NC(=O)NCCn3c(ncc3)CC)c(ccc2nc[nH]1)C
• Canonical SMILES: CCc1nccn1CCNC(=O)Nc1c(C)ccc2c1[nH]cn2
• InChI: InChI=1S/C16H20N6O/c1-3-13-17-6-8-22(13)9-7-18-16(23)21-14-11(2)4-5-12-15(14)20-10-19-12/h4-6,8,10H,3,7,9H2,1-2H3,(H,19,20)(H2,18,21,23)
• InChIKey: WPNXKOSEXFZSDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-1-(6-methyl-1H-1,3-benzodiazol-7-yl)urea
• IUPAC传统名: 3-[2-(2-ethylimidazol-1-yl)ethyl]-1-(5-methyl-3H-1,3-benzodiazol-4-yl)urea
• 别名: N-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-N'-(6-methyl-1H-benzimidazol-7-yl)urea

理论计算性质

JChem

• Log P: 1.6312938
• 摩尔折射率: 89.4542 cm^3
• 极化性: 34.27723 Å^3
• 极化表面积: 87.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.546265
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.12191065
• LogD (pH = 7.4): 1.4191613

Provided by Chembridge

• Log P: 1.23
• LOG S: -2.53
• 极化表面积: 87.63 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 3