3-(2,3-dimethylquinoxalin-6-yl)-1-[2-methyl-1-(pyridin-2-yl)propyl]urea

• ChemBase编号: 606331
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1c2c(nc(c1C)C)ccc(c2)NC(=O)NC(c1ncccc1)C(C)C
• Canonical SMILES: O=C(NC(c1ccccn1)C(C)C)Nc1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C20H23N5O/c1-12(2)19(17-7-5-6-10-21-17)25-20(26)24-15-8-9-16-18(11-15)23-14(4)13(3)22-16/h5-12,19H,1-4H3,(H2,24,25,26)
• InChIKey: GRIFWFRTOWSXNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dimethylquinoxalin-6-yl)-1-[2-methyl-1-(pyridin-2-yl)propyl]urea
• IUPAC传统名: 3-(2,3-dimethylquinoxalin-6-yl)-1-[2-methyl-1-(pyridin-2-yl)propyl]urea
• 别名: N-(2,3-dimethylquinoxalin-6-yl)-N'-(2-methyl-1-pyridin-2-ylpropyl)urea

理论计算性质

JChem

• Acid pKa: 13.216979
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.719756
• LogD (pH = 7.4): 2.7340062
• Log P: 2.7341917
• 摩尔折射率: 100.4928 cm^3
• 极化性: 39.8223 Å^3
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.58
• LOG S: -3.5
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 4