N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}quinoxalin-2-amine

• ChemBase编号: 436097
• 分子式: C20H18N6
• 平均质量: 342.39712
• 单一同位素质量: 342.15929461
• SMILES: n1c(ncc(c1C)C(Nc1nc2c(nc1)cccc2)C)c1ccncc1
• Canonical SMILES: CC(c1cnc(nc1C)c1ccncc1)Nc1cnc2c(n1)cccc2
• InChI: InChI=1S/C20H18N6/c1-13(24-19-12-22-17-5-3-4-6-18(17)26-19)16-11-23-20(25-14(16)2)15-7-9-21-10-8-15/h3-13H,1-2H3,(H,24,26)
• InChIKey: FMVNJFSLNXDHQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}quinoxalin-2-amine
• IUPAC传统名: N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}quinoxalin-2-amine
• 别名: N-[1-(4-methyl-2-pyridin-4-ylpyrimidin-5-yl)ethyl]quinoxalin-2-amine

理论计算性质

JChem

• Acid pKa: 17.302637
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.98812
• LogD (pH = 7.4): 2.9918604
• Log P: 2.9919083
• 摩尔折射率: 111.4991 cm^3
• 极化性: 39.860287 Å^3
• 极化表面积: 76.48 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: 1
• Log P: 2.52
• LOG S: -3.85
• 极化表面积: 76.48 Å^2
• 可自由旋转的化学键: 4