{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}(methyl)(oxan-4-ylmethyl)amine

• ChemBase编号: 742055
• 分子式: C14H23N3OS
• 平均质量: 281.41692
• 单一同位素质量: 281.15618337
• SMILES: c1(ncc(CN(CC2CCOCC2)C)cn1)SCC
• Canonical SMILES: CCSc1ncc(cn1)CN(CC1CCOCC1)C
• InChI: InChI=1S/C14H23N3OS/c1-3-19-14-15-8-13(9-16-14)11-17(2)10-12-4-6-18-7-5-12/h8-9,12H,3-7,10-11H2,1-2H3
• InChIKey: PENKXDMEMQDZIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}(methyl)(oxan-4-ylmethyl)amine
• IUPAC传统名: {[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}(methyl)(oxan-4-ylmethyl)amine
• 别名: 1-[2-(ethylthio)pyrimidin-5-yl]-N-methyl-N-(tetrahydro-2H-pyran-4-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0677383
• LogD (pH = 7.4): 0.6309167
• Log P: 1.9729522
• 摩尔折射率: 82.0612 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: 1.74
• LOG S: -1.73
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 6