6-(methoxymethyl)-N-[2-(5-methylthiophen-2-yl)ethyl]pyrimidin-4-amine

• ChemBase编号: 438335
• 分子式: C13H17N3OS
• 平均质量: 263.35858
• 单一同位素质量: 263.10923318
• SMILES: s1c(ccc1C)CCNc1ncnc(c1)COC
• Canonical SMILES: COCc1ncnc(c1)NCCc1ccc(s1)C
• InChI: InChI=1S/C13H17N3OS/c1-10-3-4-12(18-10)5-6-14-13-7-11(8-17-2)15-9-16-13/h3-4,7,9H,5-6,8H2,1-2H3,(H,14,15,16)
• InChIKey: SGUFTWVFVMUSIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(methoxymethyl)-N-[2-(5-methylthiophen-2-yl)ethyl]pyrimidin-4-amine
• IUPAC传统名: 6-(methoxymethyl)-N-[2-(5-methylthiophen-2-yl)ethyl]pyrimidin-4-amine
• 别名: 6-(methoxymethyl)-N-[2-(5-methyl-2-thienyl)ethyl]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6296778
• LogD (pH = 7.4): 2.6458855
• Log P: 2.6460962
• 摩尔折射率: 75.6987 cm^3
• 极化性: 27.664537 Å^3
• 极化表面积: 47.04 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: 3
• 质子供体: 1
• Log P: 2.51
• LOG S: -2.76
• 极化表面积: 47.04 Å^2
• 可自由旋转的化学键: 6