5-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}thiophene-2-carboxylic acid

• ChemBase编号: 495521
• 分子式: C12H9N3O3S
• 平均质量: 275.28316
• 单一同位素质量: 275.03646216
• SMILES: c12c(c(c3sc(cc3)C(=O)O)nc(n1)C)c(no2)C
• Canonical SMILES: Cc1nc2onc(c2c(n1)c1ccc(s1)C(=O)O)C
• InChI: InChI=1S/C12H9N3O3S/c1-5-9-10(7-3-4-8(19-7)12(16)17)13-6(2)14-11(9)18-15-5/h3-4H,1-2H3,(H,16,17)
• InChIKey: XWKAGXKYKYVFSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}thiophene-2-carboxylic acid
• IUPAC传统名: 5-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}thiophene-2-carboxylic acid
• 别名: 5-(3,6-dimethylisoxazolo[5,4-d]pyrimidin-4-yl)thiophene-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3199868
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.069261044
• LogD (pH = 7.4): -1.3718008
• Log P: 2.0972533
• 摩尔折射率: 68.3549 cm^3
• 极化性: 26.938353 Å^3
• 极化表面积: 89.11 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: 6
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.35
• 极化表面积: 89.11 Å^2
• 可自由旋转的化学键: 2