1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-({6-methylthieno[2,3-d]pyrimidin-4-yl}sulfanyl)ethan-1-one

• ChemBase编号: 855144
• 分子式: C15H19N3O3S2
• 平均质量: 353.45966
• 单一同位素质量: 353.08678348
• SMILES: c12c(sc(c2)C)ncnc1SCC(=O)N1CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)C(=O)CSc1ncnc2c1cc(s2)C
• InChI: InChI=1S/C15H19N3O3S2/c1-10-4-12-14(16-9-17-15(12)23-10)22-8-13(20)18-2-3-21-7-11(5-18)6-19/h4,9,11,19H,2-3,5-8H2,1H3
• InChIKey: CHVSCFVWXAQUOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-({6-methylthieno[2,3-d]pyrimidin-4-yl}sulfanyl)ethan-1-one
• IUPAC传统名: 1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-({6-methylthieno[2,3-d]pyrimidin-4-yl}sulfanyl)ethanone
• 别名: (4-{[(6-methylthieno[2,3-d]pyrimidin-4-yl)thio]acetyl}-1,4-oxazepan-6-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.357571
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1139917
• LogD (pH = 7.4): 1.114
• Log P: 1.1140001
• 摩尔折射率: 91.9157 cm^3
• 极化性: 35.464878 Å^3
• 极化表面积: 75.55 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: 1.29
• LOG S: -2.88
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 4