(3R,4R)-1-[6-amino-2-(methylsulfanyl)pyrimidin-4-yl]-4-ethylpiperidine-3,4-diol

• ChemBase编号: 476101
• 分子式: C12H20N4O2S
• 平均质量: 284.3778
• 单一同位素质量: 284.1306969
• SMILES: n1c(N2C[C@H]([C@@](CC2)(O)CC)O)cc(nc1SC)N
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)c1cc(N)nc(n1)SC
• InChI: InChI=1S/C12H20N4O2S/c1-3-12(18)4-5-16(7-8(12)17)10-6-9(13)14-11(15-10)19-2/h6,8,17-18H,3-5,7H2,1-2H3,(H2,13,14,15)/t8-,12-/m1/s1
• InChIKey: PEPFIJRARLBSHY-PRHODGIISA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[6-amino-2-(methylsulfanyl)pyrimidin-4-yl]-4-ethylpiperidine-3,4-diol
• IUPAC传统名: (3R,4R)-1-[6-amino-2-(methylsulfanyl)pyrimidin-4-yl]-4-ethylpiperidine-3,4-diol
• 别名: (3R*,4R*)-1-[6-amino-2-(methylthio)pyrimidin-4-yl]-4-ethylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.383322
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.45975798
• LogD (pH = 7.4): 0.87920475
• Log P: 1.2556355
• 摩尔折射率: 79.1668 cm^3
• 极化性: 29.16862 Å^3
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.31
• LOG S: -2.39
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 3