{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}(1H-imidazol-2-ylmethyl)methylamine

• ChemBase编号: 608584
• 分子式: C12H17N5S
• 平均质量: 263.36188
• 单一同位素质量: 263.12046657
• SMILES: c1(ncc(CN(Cc2ncc[nH]2)C)cn1)SCC
• Canonical SMILES: CCSc1ncc(cn1)CN(Cc1ncc[nH]1)C
• InChI: InChI=1S/C12H17N5S/c1-3-18-12-15-6-10(7-16-12)8-17(2)9-11-13-4-5-14-11/h4-7H,3,8-9H2,1-2H3,(H,13,14)
• InChIKey: RCKYOTZFRUUHER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}(1H-imidazol-2-ylmethyl)methylamine
• IUPAC传统名: {[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}(1H-imidazol-2-ylmethyl)methylamine
• 别名: 1-[2-(ethylthio)pyrimidin-5-yl]-N-(1H-imidazol-2-ylmethyl)-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 12.618473
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4397827
• LogD (pH = 7.4): 1.1959083
• Log P: 1.2303349
• 摩尔折射率: 75.6621 cm^3
• 极化性: 28.75179 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.02
• LOG S: -0.98
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6