2-methyl-3-{[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]methyl}quinoxaline

• ChemBase编号: 326862
• 分子式: C21H25N5
• 平均质量: 347.4567
• 单一同位素质量: 347.21099583
• SMILES: n1c(c(nc2c1cccc2)C)CN1CCN(c2c(cncc2)C)CCC1
• Canonical SMILES: Cc1nc2ccccc2nc1CN1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C21H25N5/c1-16-14-22-9-8-21(16)26-11-5-10-25(12-13-26)15-20-17(2)23-18-6-3-4-7-19(18)24-20/h3-4,6-9,14H,5,10-13,15H2,1-2H3
• InChIKey: AILPEUIHHBVCGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-{[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]methyl}quinoxaline
• IUPAC传统名: 2-methyl-3-{[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]methyl}quinoxaline
• 别名: 2-methyl-3-{[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methyl}quinoxaline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5597772
• LogD (pH = 7.4): 1.1866456
• Log P: 2.5472658
• 摩尔折射率: 104.3607 cm^3
• 极化性: 41.30831 Å^3
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.59
• LOG S: -2.94
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 3