1-(2,3-dimethylquinoxalin-6-yl)-3-(2-methoxyethyl)-3-[(1-methyl-1H-pyrazol-4-yl)methyl]urea

• ChemBase编号: 636580
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: C(=O)(N(Cc1cn(nc1)C)CCOC)Nc1cc2nc(c(nc2cc1)C)C
• Canonical SMILES: COCCN(C(=O)Nc1ccc2c(c1)nc(c(n2)C)C)Cc1cnn(c1)C
• InChI: InChI=1S/C19H24N6O2/c1-13-14(2)22-18-9-16(5-6-17(18)21-13)23-19(26)25(7-8-27-4)12-15-10-20-24(3)11-15/h5-6,9-11H,7-8,12H2,1-4H3,(H,23,26)
• InChIKey: OIFHGKXIPVBZQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dimethylquinoxalin-6-yl)-3-(2-methoxyethyl)-3-[(1-methyl-1H-pyrazol-4-yl)methyl]urea
• IUPAC传统名: 1-(2,3-dimethylquinoxalin-6-yl)-3-(2-methoxyethyl)-3-[(1-methylpyrazol-4-yl)methyl]urea
• 别名: N'-(2,3-dimethylquinoxalin-6-yl)-N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]urea

理论计算性质

Provided by Chembridge

• Log P: 1.66
• LOG S: -3.3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 114.526 cm^3
• 极化性: 39.9716 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.082068
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0183852
• LogD (pH = 7.4): 1.0186886
• Log P: 1.0186933