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

• ChemBase编号: 645354
• 分子式: C16H28N4S
• 平均质量: 308.48532
• 单一同位素质量: 308.20346792
• SMILES: c1(ncc(cn1)CN(CCN1CCCCCC1)CC)SC
• Canonical SMILES: CCN(Cc1cnc(nc1)SC)CCN1CCCCCC1
• InChI: InChI=1S/C16H28N4S/c1-3-19(10-11-20-8-6-4-5-7-9-20)14-15-12-17-16(21-2)18-13-15/h12-13H,3-11,14H2,1-2H3
• InChIKey: ZATJSOKVFLBPGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5115104
• LogD (pH = 7.4): 0.7471265
• Log P: 2.9685225
• 摩尔折射率: 93.4806 cm^3
• 极化性: 36.045647 Å^3
• 极化表面积: 32.26 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: 4
• 质子供体: 0
• Log P: 3.01
• LOG S: -3.01
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 7