6-(6-hydroxy-1,4-oxazepane-4-carbonyl)-3,5-dimethyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 861141
• 分子式: C14H17N3O4S
• 平均质量: 323.36748
• 单一同位素质量: 323.09397704
• SMILES: c12c(sc(c1C)C(=O)N1CC(O)COCC1)ncn(c2=O)C
• Canonical SMILES: OC1COCCN(C1)C(=O)c1sc2c(c1C)c(=O)n(cn2)C
• InChI: InChI=1S/C14H17N3O4S/c1-8-10-12(15-7-16(2)13(10)19)22-11(8)14(20)17-3-4-21-6-9(18)5-17/h7,9,18H,3-6H2,1-2H3
• InChIKey: MWGNWSPFTYZMOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(6-hydroxy-1,4-oxazepane-4-carbonyl)-3,5-dimethyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 6-(6-hydroxy-1,4-oxazepane-4-carbonyl)-3,5-dimethylthieno[2,3-d]pyrimidin-4-one
• 别名: 6-[(6-hydroxy-1,4-oxazepan-4-yl)carbonyl]-3,5-dimethylthieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 14.07834
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.010161045
• LogD (pH = 7.4): -0.010126903
• Log P: -0.010126375
• 摩尔折射率: 82.7959 cm^3
• 极化性: 30.090292 Å^3
• 极化表面积: 82.44 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: 5
• 质子供体: 1
• Log P: -1.23
• LOG S: -1.82
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 1