3-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-1-(3-methylcinnolin-5-yl)urea

• ChemBase编号: 590190
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c12c(NC(=O)NCCCn3c(ncc3)CC)cccc1nnc(c2)C
• Canonical SMILES: CCc1nccn1CCCNC(=O)Nc1cccc2c1cc(C)nn2
• InChI: InChI=1S/C18H22N6O/c1-3-17-19-9-11-24(17)10-5-8-20-18(25)21-15-6-4-7-16-14(15)12-13(2)22-23-16/h4,6-7,9,11-12H,3,5,8,10H2,1-2H3,(H2,20,21,25)
• InChIKey: BAWHFMHMQQBTMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-1-(3-methylcinnolin-5-yl)urea
• IUPAC传统名: 3-[3-(2-ethylimidazol-1-yl)propyl]-1-(3-methylcinnolin-5-yl)urea
• 别名: N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-N'-(3-methylcinnolin-5-yl)urea

理论计算性质

JChem

• Acid pKa: 12.673734
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.20345844
• LogD (pH = 7.4): 1.002765
• Log P: 1.2008288
• 摩尔折射率: 98.744 cm^3
• 极化性: 37.532887 Å^3
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.99
• LOG S: -2.51
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 6