6-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile

• ChemBase编号: 382296
• 分子式: C19H17N7
• 平均质量: 343.38518
• 单一同位素质量: 343.15454358
• SMILES: c12n(ncc2C#N)cc(c2c3c(nc(c2)NC2CCCC2)[nH]cc3)cn1
• Canonical SMILES: N#Cc1cnn2c1ncc(c2)c1cc(NC2CCCC2)nc2c1cc[nH]2
• InChI: InChI=1S/C19H17N7/c20-8-12-10-23-26-11-13(9-22-19(12)26)16-7-17(24-14-3-1-2-4-14)25-18-15(16)5-6-21-18/h5-7,9-11,14H,1-4H2,(H2,21,24,25)
• InChIKey: OHMFXUFIMJARHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile
• IUPAC传统名: 6-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile
• 别名: 6-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 15.00783
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5573368
• LogD (pH = 7.4): 2.8219988
• Log P: 2.8267834
• 摩尔折射率: 110.4341 cm^3
• 极化性: 38.448433 Å^3
• 极化表面积: 94.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.98
• LOG S: -4.77
• 极化表面积: 94.69 Å^2
• 可自由旋转的化学键: 3