5-{8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 744241
• 分子式: C17H17N5O2S
• 平均质量: 355.41418
• 单一同位素质量: 355.11029581
• SMILES: N1(c2c3c(sc4c3CCCC4)ncn2)C(Cc2c(C1)nc[nH]2)C(=O)O
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1c1ncnc2c1c1CCCCc1s2
• InChI: InChI=1S/C17H17N5O2S/c23-17(24)12-5-10-11(19-7-18-10)6-22(12)15-14-9-3-1-2-4-13(9)25-16(14)21-8-20-15/h7-8,12H,1-6H2,(H,18,19)(H,23,24)
• InChIKey: QGPNYVIYBWOYHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-3-yl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-{8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-3-yl}-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-(5,6,7,8-tetrahydro[1]benzothieno[2,3-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: 4.3654428
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4008316
• LogD (pH = 7.4): 0.17427059
• Log P: 1.4660479
• 摩尔折射率: 94.35 cm^3
• 极化性: 35.280792 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: 1.74
• LOG S: -2.88
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 2