methyl({[2-(methylsulfanyl)pyrimidin-5-yl]methyl})(pyrazin-2-ylmethyl)amine

• ChemBase编号: 775089
• 分子式: C12H15N5S
• 平均质量: 261.346
• 单一同位素质量: 261.10481651
• SMILES: c1(ncc(CN(Cc2nccnc2)C)cn1)SC
• Canonical SMILES: CSc1ncc(cn1)CN(Cc1nccnc1)C
• InChI: InChI=1S/C12H15N5S/c1-17(9-11-7-13-3-4-14-11)8-10-5-15-12(18-2)16-6-10/h3-7H,8-9H2,1-2H3
• InChIKey: BZZSKHBKBYLMKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[2-(methylsulfanyl)pyrimidin-5-yl]methyl})(pyrazin-2-ylmethyl)amine
• IUPAC传统名: methyl({[2-(methylsulfanyl)pyrimidin-5-yl]methyl})(pyrazin-2-ylmethyl)amine
• 别名: N-methyl-1-[2-(methylthio)pyrimidin-5-yl]-N-(pyrazin-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.22182748
• LogD (pH = 7.4): 0.65900725
• Log P: 0.66873556
• 摩尔折射率: 73.7465 cm^3
• 极化性: 28.301432 Å^3
• 极化表面积: 54.8 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: 5
• 质子供体: 0
• Log P: 0.14
• LOG S: -1.53
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 5