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

• ChemBase编号: 469023
• 分子式: C17H17N3O3
• 平均质量: 311.33518
• 单一同位素质量: 311.12699142
• SMILES: c1(oc(cc1)C(=O)O)c1c2c(nc(c1)NC1CCCC1)[nH]cc2
• Canonical SMILES: OC(=O)c1ccc(o1)c1cc(NC2CCCC2)nc2c1cc[nH]2
• InChI: InChI=1S/C17H17N3O3/c21-17(22)14-6-5-13(23-14)12-9-15(19-10-3-1-2-4-10)20-16-11(12)7-8-18-16/h5-10H,1-4H2,(H,21,22)(H2,18,19,20)
• InChIKey: PRWQGUOALQOLDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8054132
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.7646424
• LogD (pH = 7.4): -0.469665
• Log P: 1.3766109
• 摩尔折射率: 86.5215 cm^3
• 极化性: 33.74518 Å^3
• 极化表面积: 91.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.45
• LOG S: -4.42
• 极化表面积: 91.15 Å^2
• 可自由旋转的化学键: 4