1-(2,3-dimethylquinoxalin-6-yl)-3-[3-(2-ethyl-1H-imidazol-1-yl)propyl]urea

• ChemBase编号: 333154
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: n1c2c(nc(c1C)C)ccc(c2)NC(=O)NCCCn1c(ncc1)CC
• Canonical SMILES: CCc1nccn1CCCNC(=O)Nc1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C19H24N6O/c1-4-18-20-9-11-25(18)10-5-8-21-19(26)24-15-6-7-16-17(12-15)23-14(3)13(2)22-16/h6-7,9,11-12H,4-5,8,10H2,1-3H3,(H2,21,24,26)
• InChIKey: AWJDWZKXXDZKGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dimethylquinoxalin-6-yl)-3-[3-(2-ethyl-1H-imidazol-1-yl)propyl]urea
• IUPAC传统名: 1-(2,3-dimethylquinoxalin-6-yl)-3-[3-(2-ethylimidazol-1-yl)propyl]urea
• 别名: N-(2,3-dimethylquinoxalin-6-yl)-N'-[3-(2-ethyl-1H-imidazol-1-yl)propyl]urea

理论计算性质

JChem

• Acid pKa: 13.279546
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.48544544
• LogD (pH = 7.4): 1.2821184
• Log P: 1.4801469
• 摩尔折射率: 100.9433 cm^3
• 极化性: 39.290604 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: 2.78
• LOG S: -4.14
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 6