N-{[2-(diethylamino)pyridin-3-yl]methyl}quinoxalin-2-amine

• ChemBase编号: 763846
• 分子式: C18H21N5
• 平均质量: 307.39284
• 单一同位素质量: 307.1796957
• SMILES: c1(c(CNc2nc3c(nc2)cccc3)cccn1)N(CC)CC
• Canonical SMILES: CCN(c1ncccc1CNc1cnc2c(n1)cccc2)CC
• InChI: InChI=1S/C18H21N5/c1-3-23(4-2)18-14(8-7-11-19-18)12-21-17-13-20-15-9-5-6-10-16(15)22-17/h5-11,13H,3-4,12H2,1-2H3,(H,21,22)
• InChIKey: YADQUVHFCZLXAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(diethylamino)pyridin-3-yl]methyl}quinoxalin-2-amine
• IUPAC传统名: N-{[2-(diethylamino)pyridin-3-yl]methyl}quinoxalin-2-amine
• 别名: N-{[2-(diethylamino)pyridin-3-yl]methyl}quinoxalin-2-amine

理论计算性质

JChem

• Acid pKa: 17.9307
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.586062
• LogD (pH = 7.4): 3.264484
• Log P: 3.289232
• 摩尔折射率: 94.6527 cm^3
• 极化性: 36.265923 Å^3
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.13
• LOG S: -4.12
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 6