N-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-N-methylthian-4-amine

• ChemBase编号: 476338
• 分子式: C13H21N3S2
• 平均质量: 283.45594
• 单一同位素质量: 283.11768969
• SMILES: c1(ncc(CN(C2CCSCC2)C)cn1)SCC
• Canonical SMILES: CCSc1ncc(cn1)CN(C1CCSCC1)C
• InChI: InChI=1S/C13H21N3S2/c1-3-18-13-14-8-11(9-15-13)10-16(2)12-4-6-17-7-5-12/h8-9,12H,3-7,10H2,1-2H3
• InChIKey: SWXDHLDGSGYMKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-N-methylthian-4-amine
• IUPAC传统名: N-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-N-methylthian-4-amine
• 别名: N-{[2-(ethylthio)pyrimidin-5-yl]methyl}-N-methyltetrahydro-2H-thiopyran-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.53140974
• LogD (pH = 7.4): 1.2052643
• Log P: 2.4038255
• 摩尔折射率: 83.2208 cm^3
• 极化性: 32.046474 Å^3
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.39
• LOG S: -2.3
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 5