{[2-(methoxymethyl)pyrimidin-5-yl]methyl}(methyl){2-[(4-methylphenyl)sulfanyl]ethyl}amine

• ChemBase编号: 678339
• 分子式: C17H23N3OS
• 平均质量: 317.44902
• 单一同位素质量: 317.15618337
• SMILES: n1c(ncc(c1)CN(CCSc1ccc(cc1)C)C)COC
• Canonical SMILES: COCc1ncc(cn1)CN(CCSc1ccc(cc1)C)C
• InChI: InChI=1S/C17H23N3OS/c1-14-4-6-16(7-5-14)22-9-8-20(2)12-15-10-18-17(13-21-3)19-11-15/h4-7,10-11H,8-9,12-13H2,1-3H3
• InChIKey: RXNFSCPCSRHZET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(methoxymethyl)pyrimidin-5-yl]methyl}(methyl){2-[(4-methylphenyl)sulfanyl]ethyl}amine
• IUPAC传统名: {[2-(methoxymethyl)pyrimidin-5-yl]methyl}(methyl){2-[(4-methylphenyl)sulfanyl]ethyl}amine
• 别名: N-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-N-methyl-2-[(4-methylphenyl)thio]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.79868287
• LogD (pH = 7.4): 2.4978852
• Log P: 2.948585
• 摩尔折射率: 94.4351 cm^3
• 极化性: 36.208706 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.31
• LOG S: -2.48
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 8