1-[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]-4-(hydroxymethyl)azepan-4-ol

• ChemBase编号: 380088
• 分子式: C15H26N4O2S
• 平均质量: 326.45754
• 单一同位素质量: 326.17764709
• SMILES: n1c(N2CCC(O)(CO)CCC2)cc(nc1SCCCC)N
• Canonical SMILES: CCCCSc1nc(N)cc(n1)N1CCCC(CC1)(O)CO
• InChI: InChI=1S/C15H26N4O2S/c1-2-3-9-22-14-17-12(16)10-13(18-14)19-7-4-5-15(21,11-20)6-8-19/h10,20-21H,2-9,11H2,1H3,(H2,16,17,18)
• InChIKey: COONAWRYRCQXAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]-4-(hydroxymethyl)azepan-4-ol
• IUPAC传统名: 1-[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]-4-(hydroxymethyl)azepan-4-ol
• 别名: 1-[6-amino-2-(butylthio)pyrimidin-4-yl]-4-(hydroxymethyl)azepan-4-ol

理论计算性质

JChem

• Acid pKa: 13.835863
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.40698147
• LogD (pH = 7.4): 1.748013
• Log P: 2.1139815
• 摩尔折射率: 93.6568 cm^3
• 极化性: 34.67304 Å^3
• 极化表面积: 95.5 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: 4
• 质子供体: 3
• Log P: 2.19
• LOG S: -3.45
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 6