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

• ChemBase编号: 728775
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: n1c2c(nc(c1C)C)ccc(c2)NC(=O)NC(Cn1cncc1)CC
• Canonical SMILES: CCC(Cn1cncc1)NC(=O)Nc1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C18H22N6O/c1-4-14(10-24-8-7-19-11-24)22-18(25)23-15-5-6-16-17(9-15)21-13(3)12(2)20-16/h5-9,11,14H,4,10H2,1-3H3,(H2,22,23,25)
• InChIKey: CWGKLBWFDUGMCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.247368
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0039909
• LogD (pH = 7.4): 1.4685853
• Log P: 1.535684
• 摩尔折射率: 95.9531 cm^3
• 极化性: 37.526333 Å^3
• 极化表面积: 84.73 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: 4
• 质子供体: 2
• Log P: 2.83
• LOG S: -4.08
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 5