methyl({[2-(methylsulfanyl)pyrimidin-5-yl]methyl})[2-(oxan-2-yl)ethyl]amine

• ChemBase编号: 669963
• 分子式: C14H23N3OS
• 平均质量: 281.41692
• 单一同位素质量: 281.15618337
• SMILES: c1(ncc(cn1)CN(CCC1OCCCC1)C)SC
• Canonical SMILES: CSc1ncc(cn1)CN(CCC1CCCCO1)C
• InChI: InChI=1S/C14H23N3OS/c1-17(7-6-13-5-3-4-8-18-13)11-12-9-15-14(19-2)16-10-12/h9-10,13H,3-8,11H2,1-2H3
• InChIKey: FBWQSGKRXROVLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[2-(methylsulfanyl)pyrimidin-5-yl]methyl})[2-(oxan-2-yl)ethyl]amine
• IUPAC传统名: methyl({[2-(methylsulfanyl)pyrimidin-5-yl]methyl})[2-(oxan-2-yl)ethyl]amine
• 别名: N-methyl-N-{[2-(methylthio)pyrimidin-5-yl]methyl}-2-(tetrahydro-2H-pyran-2-yl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.40542918
• LogD (pH = 7.4): 1.3686625
• Log P: 2.221253
• 摩尔折射率: 81.691 cm^3
• 极化性: 31.515299 Å^3
• 极化表面积: 38.25 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: 0
• Log P: 1.7
• LOG S: -1.7
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 6