2-{2-methylthieno[2,3-d]pyrimidin-4-yl}benzoic acid

• ChemBase编号: 700143
• 分子式: C14H10N2O2S
• 平均质量: 270.3064
• 单一同位素质量: 270.04629857
• SMILES: c1(c2c(nc(n1)C)scc2)c1c(C(=O)O)cccc1
• Canonical SMILES: Cc1nc2sccc2c(n1)c1ccccc1C(=O)O
• InChI: InChI=1S/C14H10N2O2S/c1-8-15-12(11-6-7-19-13(11)16-8)9-4-2-3-5-10(9)14(17)18/h2-7H,1H3,(H,17,18)
• InChIKey: BKUITKMZOQVPBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-methylthieno[2,3-d]pyrimidin-4-yl}benzoic acid
• IUPAC传统名: 2-{2-methylthieno[2,3-d]pyrimidin-4-yl}benzoic acid
• 别名: 2-(2-methylthieno[2,3-d]pyrimidin-4-yl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.378804
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2677256
• LogD (pH = 7.4): -0.0715389
• Log P: 3.2537653
• 摩尔折射率: 72.6598 cm^3
• 极化性: 29.096958 Å^3
• 极化表面积: 63.08 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: 2.96
• LOG S: -3.7
• 极化表面积: 63.08 Å^2
• 可自由旋转的化学键: 2