{4-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-(hydroxymethyl)phenyl}methanol

• ChemBase编号: 839037
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: c1(c2c(nc(c1)NC1CCCC1)[nH]cc2)c1c(cc(cc1)CO)CO
• Canonical SMILES: OCc1cc(CO)ccc1c1cc(NC2CCCC2)nc2c1cc[nH]2
• InChI: InChI=1S/C20H23N3O2/c24-11-13-5-6-16(14(9-13)12-25)18-10-19(22-15-3-1-2-4-15)23-20-17(18)7-8-21-20/h5-10,15,24-25H,1-4,11-12H2,(H2,21,22,23)
• InChIKey: VCPBRFHSUMHZCB-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]-3-(hydroxymethyl)phenyl}methanol
• IUPAC传统名: {4-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-(hydroxymethyl)phenyl}methanol
• 别名: {4-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-phenylene}dimethanol

理论计算性质

JChem

• Acid pKa: 14.546685
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 2.1889834
• LogD (pH = 7.4): 2.7406836
• Log P: 2.7562609
• 摩尔折射率: 100.6287 cm^3
• 极化性: 39.476322 Å^3
• 极化表面积: 81.17 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: 3
• 质子供体: 4
• Log P: 2.33
• LOG S: -3.65
• 极化表面积: 81.17 Å^2
• 可自由旋转的化学键: 5