(1,4-dioxan-2-ylmethyl)({[2-(ethylsulfanyl)pyrimidin-5-yl]methyl})methylamine

• ChemBase编号: 531424
• 分子式: C13H21N3O2S
• 平均质量: 283.38974
• 单一同位素质量: 283.13544793
• SMILES: c1(ncc(CN(CC2OCCOC2)C)cn1)SCC
• Canonical SMILES: CCSc1ncc(cn1)CN(CC1OCCOC1)C
• InChI: InChI=1S/C13H21N3O2S/c1-3-19-13-14-6-11(7-15-13)8-16(2)9-12-10-17-4-5-18-12/h6-7,12H,3-5,8-10H2,1-2H3
• InChIKey: OWJXTJIEHBEWSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1,4-dioxan-2-ylmethyl)({[2-(ethylsulfanyl)pyrimidin-5-yl]methyl})methylamine
• IUPAC传统名: (1,4-dioxan-2-ylmethyl)({[2-(ethylsulfanyl)pyrimidin-5-yl]methyl})methylamine
• 别名: (1,4-dioxan-2-ylmethyl){[2-(ethylthio)pyrimidin-5-yl]methyl}methylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.50302595
• LogD (pH = 7.4): 1.0678633
• Log P: 1.3454565
• 摩尔折射率: 78.5559 cm^3
• 极化性: 30.375221 Å^3
• 极化表面积: 47.48 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: 5
• 质子供体: 0
• Log P: 1.06
• LOG S: -1.16
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 6