1-{2-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl}pyrrolidin-3-ol

• ChemBase编号: 769300
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: n1c(c2c3c(nc(c2)NC2CCCC2)[nH]cc3)nccc1N1CC(CC1)O
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)c1cc(NC2CCCC2)nc2c1cc[nH]2
• InChI: InChI=1S/C20H24N6O/c27-14-7-10-26(12-14)18-6-9-22-20(25-18)16-11-17(23-13-3-1-2-4-13)24-19-15(16)5-8-21-19/h5-6,8-9,11,13-14,27H,1-4,7,10,12H2,(H2,21,23,24)
• InChIKey: FTMBFBULVYCPCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl}pyrrolidin-3-ol
• IUPAC传统名: 1-{2-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl}pyrrolidin-3-ol
• 别名: 1-{2-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-pyrimidinyl}-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.416115
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 3.0200286
• LogD (pH = 7.4): 3.1910841
• Log P: 3.193719
• 摩尔折射率: 117.5371 cm^3
• 极化性: 40.475224 Å^3
• 极化表面积: 89.96 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: 1.97
• LOG S: -3.54
• 极化表面积: 89.96 Å^2
• 可自由旋转的化学键: 4