4-{thieno[3,2-d]pyrimidin-4-yl}-1,4-oxazepan-6-ol

• ChemBase编号: 405971
• 分子式: C11H13N3O2S
• 平均质量: 251.30482
• 单一同位素质量: 251.07284767
• SMILES: c1(c2sccc2ncn1)N1CC(O)COCC1
• Canonical SMILES: OC1COCCN(C1)c1ncnc2c1scc2
• InChI: InChI=1S/C11H13N3O2S/c15-8-5-14(2-3-16-6-8)11-10-9(1-4-17-10)12-7-13-11/h1,4,7-8,15H,2-3,5-6H2
• InChIKey: JJKXOPFEGRIKJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{thieno[3,2-d]pyrimidin-4-yl}-1,4-oxazepan-6-ol
• IUPAC传统名: 4-{thieno[3,2-d]pyrimidin-4-yl}-1,4-oxazepan-6-ol
• 别名: 4-thieno[3,2-d]pyrimidin-4-yl-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.081259
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1585176
• LogD (pH = 7.4): 1.1651907
• Log P: 1.1652765
• 摩尔折射率: 65.4695 cm^3
• 极化性: 25.663633 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.87
• LOG S: -1.78
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 1