{[2-(naphthalen-2-yl)pyrimidin-5-yl]methyl}[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]amine

• ChemBase编号: 334375
• 分子式: C19H18N6S
• 平均质量: 362.45142
• 单一同位素质量: 362.13136561
• SMILES: n1c([nH]nc1)SCCNCc1cnc(nc1)c1cc2c(cc1)cccc2
• Canonical SMILES: C(CSc1ncn[nH]1)NCc1cnc(nc1)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C19H18N6S/c1-2-4-16-9-17(6-5-15(16)3-1)18-21-11-14(12-22-18)10-20-7-8-26-19-23-13-24-25-19/h1-6,9,11-13,20H,7-8,10H2,(H,23,24,25)
• InChIKey: VMAQEBPDNZSAND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(naphthalen-2-yl)pyrimidin-5-yl]methyl}[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]amine
• IUPAC传统名: {[2-(naphthalen-2-yl)pyrimidin-5-yl]methyl}[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]amine
• 别名: N-{[2-(2-naphthyl)pyrimidin-5-yl]methyl}-2-(1H-1,2,4-triazol-5-ylthio)ethanamine

理论计算性质

JChem

• Acid pKa: 7.213014
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6073603
• LogD (pH = 7.4): 1.983781
• Log P: 2.104381
• 摩尔折射率: 117.2175 cm^3
• 极化性: 41.998215 Å^3
• 极化表面积: 79.38 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: 2
• Log P: 2.94
• LOG S: -3.35
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 7