methyl[1-(4-methylpyridin-2-yl)propan-2-yl](quinoxalin-2-ylmethyl)amine

• ChemBase编号: 466869
• 分子式: C19H22N4
• 平均质量: 306.40478
• 单一同位素质量: 306.18444672
• SMILES: n1c(CN(C(Cc2nccc(c2)C)C)C)cnc2c1cccc2
• Canonical SMILES: CN(C(Cc1nccc(c1)C)C)Cc1cnc2c(n1)cccc2
• InChI: InChI=1S/C19H22N4/c1-14-8-9-20-16(10-14)11-15(2)23(3)13-17-12-21-18-6-4-5-7-19(18)22-17/h4-10,12,15H,11,13H2,1-3H3
• InChIKey: KUSGKJVLAJEILB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[1-(4-methylpyridin-2-yl)propan-2-yl](quinoxalin-2-ylmethyl)amine
• IUPAC传统名: methyl[1-(4-methylpyridin-2-yl)propan-2-yl](quinoxalin-2-ylmethyl)amine
• 别名: N-methyl-1-(4-methylpyridin-2-yl)-N-(quinoxalin-2-ylmethyl)propan-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.77784276
• LogD (pH = 7.4): 2.5403943
• Log P: 3.0772288
• 摩尔折射率: 91.5638 cm^3
• 极化性: 37.244843 Å^3
• 极化表面积: 41.91 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: 2.52
• LOG S: -1.28
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 5