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

• ChemBase编号: 522712
• 分子式: C15H24N4O2S
• 平均质量: 324.44166
• 单一同位素质量: 324.16199703
• SMILES: n1c(N2CC(CN3CCCC3)(O)COCC2)ccnc1SC
• Canonical SMILES: CSc1nccc(n1)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C15H24N4O2S/c1-22-14-16-5-4-13(17-14)19-8-9-21-12-15(20,11-19)10-18-6-2-3-7-18/h4-5,20H,2-3,6-12H2,1H3
• InChIKey: IAIOOFGSKIOFIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.266922
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9382128
• LogD (pH = 7.4): -0.14765753
• Log P: 1.5586153
• 摩尔折射率: 90.656 cm^3
• 极化性: 34.404274 Å^3
• 极化表面积: 61.72 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: 1
• Log P: 1.33
• LOG S: -0.86
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 4