5-{thieno[3,2-d]pyrimidin-4-yl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 706030
• 分子式: C13H11N5O2S
• 平均质量: 301.32374
• 单一同位素质量: 301.06334562
• SMILES: N1(c2c3sccc3ncn2)C(Cc2c(C1)nc[nH]2)C(=O)O
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1c1ncnc2c1scc2
• InChI: InChI=1S/C13H11N5O2S/c19-13(20)10-3-8-9(16-5-15-8)4-18(10)12-11-7(1-2-21-11)14-6-17-12/h1-2,5-6,10H,3-4H2,(H,15,16)(H,19,20)
• InChIKey: PDERTKNYXRNFRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{thieno[3,2-d]pyrimidin-4-yl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-{thieno[3,2-d]pyrimidin-4-yl}-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-thieno[3,2-d]pyrimidin-4-yl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2089164
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.21820886
• LogD (pH = 7.4): -1.4341531
• Log P: -0.16457693
• 摩尔折射率: 76.6051 cm^3
• 极化性: 29.463379 Å^3
• 极化表面积: 95.0 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: 5
• 质子供体: 2
• Log P: 0.96
• LOG S: -1.82
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 2