methyl[1-(4-methyl-1,3-thiazol-2-yl)ethyl]{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}amine

• ChemBase编号: 565243
• 分子式: C13H18N4S2
• 平均质量: 294.43882
• 单一同位素质量: 294.0972886
• SMILES: c1(nc(cs1)C)C(N(Cc1cnc(nc1)SC)C)C
• Canonical SMILES: CSc1ncc(cn1)CN(C(c1scc(n1)C)C)C
• InChI: InChI=1S/C13H18N4S2/c1-9-8-19-12(16-9)10(2)17(3)7-11-5-14-13(18-4)15-6-11/h5-6,8,10H,7H2,1-4H3
• InChIKey: HGMPKFGHGQHFTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[1-(4-methyl-1,3-thiazol-2-yl)ethyl]{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}amine
• IUPAC传统名: methyl[1-(4-methyl-1,3-thiazol-2-yl)ethyl]{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}amine
• 别名: N-methyl-1-(4-methyl-1,3-thiazol-2-yl)-N-{[2-(methylthio)pyrimidin-5-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5096129
• LogD (pH = 7.4): 2.413866
• Log P: 2.4547021
• 摩尔折射率: 82.2033 cm^3
• 极化性: 31.47361 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: 2.77
• LOG S: -2.71
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 5