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

• ChemBase编号: 777705
• 分子式: C12H15N3O2S
• 平均质量: 265.3314
• 单一同位素质量: 265.08849774
• SMILES: c1(c2c(ncn1)scc2)N1CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)c1ncnc2c1ccs2
• InChI: InChI=1S/C12H15N3O2S/c16-6-9-5-15(2-3-17-7-9)11-10-1-4-18-12(10)14-8-13-11/h1,4,8-9,16H,2-3,5-7H2
• InChIKey: PFOFWGGJGLFGRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.357804
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1298757
• LogD (pH = 7.4): 1.1407664
• Log P: 1.140907
• 摩尔折射率: 70.6813 cm^3
• 极化性: 26.859905 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: 0.14
• LOG S: -1.25
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 2