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

• ChemBase编号: 522879
• 分子式: C19H22N6
• 平均质量: 334.41818
• 单一同位素质量: 334.19059473
• SMILES: n1c(c(nc2c1cccc2)C)CN1CCN(c2ncccn2)CCC1
• Canonical SMILES: Cc1nc2ccccc2nc1CN1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H22N6/c1-15-18(23-17-7-3-2-6-16(17)22-15)14-24-10-5-11-25(13-12-24)19-20-8-4-9-21-19/h2-4,6-9H,5,10-14H2,1H3
• InChIKey: XWTBSSIIEZUWCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.15082522
• LogD (pH = 7.4): 1.7255957
• Log P: 2.0067923
• 摩尔折射率: 98.0867 cm^3
• 极化性: 38.62763 Å^3
• 极化表面积: 58.04 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: 5
• 质子供体: 0
• Log P: 2.37
• LOG S: -2.65
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 3