(3S,4S)-1-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}piperidine-3,4-diol

• ChemBase编号: 337318
• 分子式: C12H19N3O2S
• 平均质量: 269.36316
• 单一同位素质量: 269.11979786
• SMILES: N1(C[C@@H]([C@H](CC1)O)O)Cc1cnc(nc1)SCC
• Canonical SMILES: CCSc1ncc(cn1)CN1CC[C@@H]([C@H](C1)O)O
• InChI: InChI=1S/C12H19N3O2S/c1-2-18-12-13-5-9(6-14-12)7-15-4-3-10(16)11(17)8-15/h5-6,10-11,16-17H,2-4,7-8H2,1H3/t10-,11-/m0/s1
• InChIKey: VRAFACPBMMULIH-QWRGUYRKSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}piperidine-3,4-diol
• IUPAC传统名: (3S,4S)-1-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}piperidine-3,4-diol
• 别名: (3S*,4S*)-1-{[2-(ethylthio)pyrimidin-5-yl]methyl}piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.659135
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9639959
• LogD (pH = 7.4): 0.113342345
• Log P: 0.17893028
• 摩尔折射率: 73.5891 cm^3
• 极化性: 28.395359 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.3
• LOG S: 0.1
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 4