4-{6-[(pyridin-2-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}thiophene-2-carboxylic acid

• ChemBase编号: 625228
• 分子式: C18H14N4O2S
• 平均质量: 350.39436
• 单一同位素质量: 350.08374671
• SMILES: c1(c2c3c(nc(c2)NCc2ncccc2)[nH]cc3)cc(sc1)C(=O)O
• Canonical SMILES: OC(=O)c1scc(c1)c1cc(NCc2ccccn2)nc2c1cc[nH]2
• InChI: InChI=1S/C18H14N4O2S/c23-18(24)15-7-11(10-25-15)14-8-16(22-17-13(14)4-6-20-17)21-9-12-3-1-2-5-19-12/h1-8,10H,9H2,(H,23,24)(H2,20,21,22)
• InChIKey: QTHQKPPLDVXTSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-[(pyridin-2-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}thiophene-2-carboxylic acid
• IUPAC传统名: 4-{6-[(pyridin-2-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}thiophene-2-carboxylic acid
• 别名: 4-{6-[(2-pyridinylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-2-thiophenecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0652063
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.2004623
• LogD (pH = 7.4): -0.018383363
• Log P: 1.2995027
• 摩尔折射率: 96.6633 cm^3
• 极化性: 37.591354 Å^3
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.78
• LOG S: -2.83
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 5