1-(1-methyl-5-{[methyl(quinoxalin-2-ylmethyl)amino]methyl}-1H-pyrrol-3-yl)ethan-1-one

• ChemBase编号: 630851
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: c1(cn(c(c1)CN(Cc1nc2c(nc1)cccc2)C)C)C(=O)C
• Canonical SMILES: CN(Cc1cc(cn1C)C(=O)C)Cc1cnc2c(n1)cccc2
• InChI: InChI=1S/C18H20N4O/c1-13(23)14-8-16(22(3)10-14)12-21(2)11-15-9-19-17-6-4-5-7-18(17)20-15/h4-10H,11-12H2,1-3H3
• InChIKey: PMPHMLFSNVQKND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-5-{[methyl(quinoxalin-2-ylmethyl)amino]methyl}-1H-pyrrol-3-yl)ethan-1-one
• IUPAC传统名: 1-(1-methyl-5-{[methyl(quinoxalin-2-ylmethyl)amino]methyl}pyrrol-3-yl)ethanone
• 别名: 1-(1-methyl-5-{[methyl(quinoxalin-2-ylmethyl)amino]methyl}-1H-pyrrol-3-yl)ethanone

理论计算性质

JChem

• Acid pKa: 15.89689
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.385699
• LogD (pH = 7.4): 1.8180714
• Log P: 1.827629
• 摩尔折射率: 90.0193 cm^3
• 极化性: 35.92996 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.36
• LOG S: -1.6
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5