3-(4,5-dimethyl-1H-1,3-benzodiazol-6-yl)-1-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}urea

• ChemBase编号: 830862
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: n1(c(cnc1)CNC(=O)Nc1c(c(c2c(c1)[nH]cn2)C)C)CC(C)C
• Canonical SMILES: CC(Cn1cncc1CNC(=O)Nc1cc2[nH]cnc2c(c1C)C)C
• InChI: InChI=1S/C18H24N6O/c1-11(2)8-24-10-19-6-14(24)7-20-18(25)23-15-5-16-17(22-9-21-16)13(4)12(15)3/h5-6,9-11H,7-8H2,1-4H3,(H,21,22)(H2,20,23,25)
• InChIKey: IVODZMKJRMDDCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.644093
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.1785283
• LogD (pH = 7.4): 2.317448
• Log P: 2.4081712
• 摩尔折射率: 99.5731 cm^3
• 极化性: 37.874172 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.95
• LOG S: -3.35
• 极化表面积: 87.63 Å^2
• 可自由旋转的化学键: 5