{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}(methyl)(oxan-2-ylmethyl)amine

• ChemBase编号: 614556
• 分子式: C14H23N3OS
• 平均质量: 281.41692
• 单一同位素质量: 281.15618337
• SMILES: c1(ncc(CN(CC2OCCCC2)C)cn1)SCC
• Canonical SMILES: CCSc1ncc(cn1)CN(CC1CCCCO1)C
• InChI: InChI=1S/C14H23N3OS/c1-3-19-14-15-8-12(9-16-14)10-17(2)11-13-6-4-5-7-18-13/h8-9,13H,3-7,10-11H2,1-2H3
• InChIKey: VRTRFCORLDNKHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}(methyl)(oxan-2-ylmethyl)amine
• IUPAC传统名: {[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}(methyl)(oxan-2-ylmethyl)amine
• 别名: 1-[2-(ethylthio)pyrimidin-5-yl]-N-methyl-N-(tetrahydro-2H-pyran-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.33737552
• LogD (pH = 7.4): 2.0082252
• Log P: 2.414323
• 摩尔折射率: 81.6234 cm^3
• 极化性: 31.515827 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: 1.93
• LOG S: -1.89
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 6