{[2-(butan-2-ylsulfanyl)pyrimidin-5-yl]methyl}(methyl)(quinoxalin-2-ylmethyl)amine

• ChemBase编号: 646460
• 分子式: C19H23N5S
• 平均质量: 353.48442
• 单一同位素质量: 353.16741676
• SMILES: n1c(cnc2c1cccc2)CN(Cc1cnc(nc1)SC(CC)C)C
• Canonical SMILES: CCC(Sc1ncc(cn1)CN(Cc1cnc2c(n1)cccc2)C)C
• InChI: InChI=1S/C19H23N5S/c1-4-14(2)25-19-21-9-15(10-22-19)12-24(3)13-16-11-20-17-7-5-6-8-18(17)23-16/h5-11,14H,4,12-13H2,1-3H3
• InChIKey: SZMAGPSNBLSVLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(butan-2-ylsulfanyl)pyrimidin-5-yl]methyl}(methyl)(quinoxalin-2-ylmethyl)amine
• IUPAC传统名: methyl(quinoxalin-2-ylmethyl){[2-(sec-butylsulfanyl)pyrimidin-5-yl]methyl}amine
• 别名: 1-[2-(sec-butylthio)pyrimidin-5-yl]-N-methyl-N-(quinoxalin-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7761
• LogD (pH = 7.4): 3.4941795
• Log P: 3.5182624
• 摩尔折射率: 103.2425 cm^3
• 极化性: 41.38632 Å^3
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.13
• LOG S: -3.44
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 7