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

• ChemBase编号: 753228
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: C(=O)(N(C(Cc1ncccc1)C)C)Nc1cc2nc(c(nc2cc1)C)C
• Canonical SMILES: CC(N(C(=O)Nc1ccc2c(c1)nc(c(n2)C)C)C)Cc1ccccn1
• InChI: InChI=1S/C20H23N5O/c1-13(11-16-7-5-6-10-21-16)25(4)20(26)24-17-8-9-18-19(12-17)23-15(3)14(2)22-18/h5-10,12-13H,11H2,1-4H3,(H,24,26)
• InChIKey: RJWJVACUAAMNBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.124979
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1117136
• LogD (pH = 7.4): 2.154618
• Log P: 2.155196
• 摩尔折射率: 101.0182 cm^3
• 极化性: 39.824245 Å^3
• 极化表面积: 71.01 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: 1
• Log P: 2.99
• LOG S: -3.0
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4