1-[2-amino-6-(thiophen-2-ylsulfanyl)pyrimidin-4-yl]-4-(hydroxymethyl)piperidin-4-ol

• ChemBase编号: 449805
• 分子式: C14H18N4O2S2
• 平均质量: 338.44832
• 单一同位素质量: 338.08711784
• SMILES: n1c(N2CCC(CC2)(O)CO)cc(nc1N)Sc1sccc1
• Canonical SMILES: OCC1(O)CCN(CC1)c1cc(nc(n1)N)Sc1cccs1
• InChI: InChI=1S/C14H18N4O2S2/c15-13-16-10(18-5-3-14(20,9-19)4-6-18)8-11(17-13)22-12-2-1-7-21-12/h1-2,7-8,19-20H,3-6,9H2,(H2,15,16,17)
• InChIKey: RPPVUQLVLXKXBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-amino-6-(thiophen-2-ylsulfanyl)pyrimidin-4-yl]-4-(hydroxymethyl)piperidin-4-ol
• IUPAC传统名: 1-[2-amino-6-(thiophen-2-ylsulfanyl)pyrimidin-4-yl]-4-(hydroxymethyl)piperidin-4-ol
• 别名: 1-[2-amino-6-(2-thienylthio)pyrimidin-4-yl]-4-(hydroxymethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.805628
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.0239736
• LogD (pH = 7.4): 1.8484341
• Log P: 1.8834682
• 摩尔折射率: 91.2803 cm^3
• 极化性: 33.747337 Å^3
• 极化表面积: 95.5 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: 4
• 质子供体: 3
• Log P: 2.25
• LOG S: -3.59
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 4