2-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N,N-dimethylpyridine-3-carboxamide

• ChemBase编号: 764018
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(c(c2c3c(nc(c2)NC2CCCC2)[nH]cc3)nccc1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1cccnc1c1cc(NC2CCCC2)nc2c1cc[nH]2)C
• InChI: InChI=1S/C20H23N5O/c1-25(2)20(26)15-8-5-10-21-18(15)16-12-17(23-13-6-3-4-7-13)24-19-14(16)9-11-22-19/h5,8-13H,3-4,6-7H2,1-2H3,(H2,22,23,24)
• InChIKey: VVJOROSGWYDZTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.828072
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6853142
• LogD (pH = 7.4): 2.756144
• Log P: 2.7571306
• 摩尔折射率: 103.3398 cm^3
• 极化性: 40.18332 Å^3
• 极化表面积: 73.91 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: 2
• Log P: 1.59
• LOG S: -3.11
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4