4-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(hydroxymethyl)phenol

• ChemBase编号: 817389
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: c12nc(cc(c1cc[nH]2)c1cc(c(cc1)O)CO)NC1CCCC1
• Canonical SMILES: OCc1cc(ccc1O)c1cc(NC2CCCC2)nc2c1cc[nH]2
• InChI: InChI=1S/C19H21N3O2/c23-11-13-9-12(5-6-17(13)24)16-10-18(21-14-3-1-2-4-14)22-19-15(16)7-8-20-19/h5-10,14,23-24H,1-4,11H2,(H2,20,21,22)
• InChIKey: CGVPFJUWSUSRJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(hydroxymethyl)phenol
• IUPAC传统名: 4-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(hydroxymethyl)phenol
• 别名: 4-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(hydroxymethyl)phenol

理论计算性质

JChem

• Acid pKa: 9.694461
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 2.493251
• LogD (pH = 7.4): 3.1918454
• Log P: 3.2200453
• 摩尔折射率: 95.7937 cm^3
• 极化性: 37.617603 Å^3
• 极化表面积: 81.17 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: 3
• 质子供体: 4
• Log P: 2.74
• LOG S: -3.32
• 极化表面积: 81.17 Å^2
• 可自由旋转的化学键: 4