N-cyclopentyl-4-[4-(piperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase编号: 426713
• 分子式: C22H27N5
• 平均质量: 361.48328
• 单一同位素质量: 361.22664589
• SMILES: c12nc(cc(c1cc[nH]2)c1ccc(N2CCNCC2)cc1)NC1CCCC1
• Canonical SMILES: N1CCN(CC1)c1ccc(cc1)c1cc(NC2CCCC2)nc2c1cc[nH]2
• InChI: InChI=1S/C22H27N5/c1-2-4-17(3-1)25-21-15-20(19-9-10-24-22(19)26-21)16-5-7-18(8-6-16)27-13-11-23-12-14-27/h5-10,15,17,23H,1-4,11-14H2,(H2,24,25,26)
• InChIKey: HZGMYAFBXOYFGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-4-[4-(piperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC传统名: N-cyclopentyl-4-[4-(piperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-amine
• 别名: N-cyclopentyl-4-(4-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 3
• Log P: 3.59
• LOG S: -3.89
• 极化表面积: 55.98 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.049349
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.034734394
• LogD (pH = 7.4): 2.344438
• Log P: 3.8630757
• 摩尔折射率: 112.1809 cm^3
• 极化性: 43.917446 Å^3
• 极化表面积: 55.98 Å^2
• 可自由旋转的化学键: 4