5-{6-[(2-hydroxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}furan-2-carboxylic acid

• ChemBase编号: 520759
• 分子式: C14H13N3O4
• 平均质量: 287.27072
• 单一同位素质量: 287.09060591
• SMILES: c1(oc(cc1)C(=O)O)c1c2c(nc(c1)NCCO)[nH]cc2
• Canonical SMILES: OCCNc1cc(c2ccc(o2)C(=O)O)c2c(n1)[nH]cc2
• InChI: InChI=1S/C14H13N3O4/c18-6-5-15-12-7-9(8-3-4-16-13(8)17-12)10-1-2-11(21-10)14(19)20/h1-4,7,18H,5-6H2,(H,19,20)(H2,15,16,17)
• InChIKey: UROSDYYQPGFLDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{6-[(2-hydroxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}furan-2-carboxylic acid
• IUPAC传统名: 5-{6-[(2-hydroxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}furan-2-carboxylic acid
• 别名: 5-{6-[(2-hydroxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-2-furoic acid

理论计算性质

JChem

• Acid pKa: 2.8055832
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -1.2772305
• LogD (pH = 7.4): -2.5130723
• Log P: -0.67232656
• 摩尔折射率: 76.4006 cm^3
• 极化性: 29.584873 Å^3
• 极化表面积: 111.38 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: 5
• 质子供体: 4
• Log P: 1.18
• LOG S: -2.3
• 极化表面积: 111.38 Å^2
• 可自由旋转的化学键: 5