4-[2-(methylsulfanyl)pyrimidin-4-yl]-1,4-oxazepan-6-ol

• ChemBase编号: 820540
• 分子式: C10H15N3O2S
• 平均质量: 241.31
• 单一同位素质量: 241.08849774
• SMILES: n1c(N2CC(O)COCC2)ccnc1SC
• Canonical SMILES: CSc1nccc(n1)N1CCOCC(C1)O
• InChI: InChI=1S/C10H15N3O2S/c1-16-10-11-3-2-9(12-10)13-4-5-15-7-8(14)6-13/h2-3,8,14H,4-7H2,1H3
• InChIKey: WRAZVSKPMRWKGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(methylsulfanyl)pyrimidin-4-yl]-1,4-oxazepan-6-ol
• IUPAC传统名: 4-[2-(methylsulfanyl)pyrimidin-4-yl]-1,4-oxazepan-6-ol
• 别名: 4-[2-(methylthio)pyrimidin-4-yl]-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.081326
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9201272
• LogD (pH = 7.4): 1.2050617
• Log P: 1.2104046
• 摩尔折射率: 65.2063 cm^3
• 极化性: 24.420853 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.06
• LOG S: -1.01
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 2