1-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-3-(2,3-dimethylquinoxalin-6-yl)urea

• ChemBase编号: 373484
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: n1c2c(nc(c1C)C)ccc(c2)NC(=O)NCCc1nc(cc(n1)C)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)nc(c(n2)C)C)NCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C19H22N6O/c1-11-9-12(2)22-18(21-11)7-8-20-19(26)25-15-5-6-16-17(10-15)24-14(4)13(3)23-16/h5-6,9-10H,7-8H2,1-4H3,(H2,20,25,26)
• InChIKey: HLYOMLIYARWJAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-3-(2,3-dimethylquinoxalin-6-yl)urea
• IUPAC传统名: 1-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-3-(2,3-dimethylquinoxalin-6-yl)urea
• 别名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-N'-(2,3-dimethylquinoxalin-6-yl)urea

理论计算性质

JChem

• Acid pKa: 13.277305
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8344151
• LogD (pH = 7.4): 1.8353945
• Log P: 1.8354075
• 摩尔折射率: 99.7398 cm^3
• 极化性: 38.766552 Å^3
• 极化表面积: 92.69 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: 5
• 质子供体: 2
• Log P: 3.03
• LOG S: -4.34
• 极化表面积: 92.69 Å^2
• 可自由旋转的化学键: 4