methyl({[2-(methylsulfanyl)pyrimidin-5-yl]methyl})[1-(pyridin-3-yl)ethyl]amine

• ChemBase编号: 318462
• 分子式: C14H18N4S
• 平均质量: 274.38452
• 单一同位素质量: 274.1252176
• SMILES: c1(ncc(CN(C(c2cnccc2)C)C)cn1)SC
• Canonical SMILES: CSc1ncc(cn1)CN(C(c1cccnc1)C)C
• InChI: InChI=1S/C14H18N4S/c1-11(13-5-4-6-15-9-13)18(2)10-12-7-16-14(19-3)17-8-12/h4-9,11H,10H2,1-3H3
• InChIKey: RHUGKVGIJUOJKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[2-(methylsulfanyl)pyrimidin-5-yl]methyl})[1-(pyridin-3-yl)ethyl]amine
• IUPAC传统名: methyl({[2-(methylsulfanyl)pyrimidin-5-yl]methyl})[1-(pyridin-3-yl)ethyl]amine
• 别名: N-methyl-N-{[2-(methylthio)pyrimidin-5-yl]methyl}-1-pyridin-3-ylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.37442964
• LogD (pH = 7.4): 1.9447514
• Log P: 2.2215111
• 摩尔折射率: 80.8444 cm^3
• 极化性: 31.041899 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: 1.3
• LOG S: -0.01
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 5