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

• ChemBase编号: 647489
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c12nc(cc(c1cc[nH]2)c1ncc(C(=O)NCC)cc1)NC1CCCC1
• Canonical SMILES: CCNC(=O)c1ccc(nc1)c1cc(NC2CCCC2)nc2c1cc[nH]2
• InChI: InChI=1S/C20H23N5O/c1-2-21-20(26)13-7-8-17(23-12-13)16-11-18(24-14-5-3-4-6-14)25-19-15(16)9-10-22-19/h7-12,14H,2-6H2,1H3,(H,21,26)(H2,22,24,25)
• InChIKey: JBVLCVVFLYDOHD-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]-N-ethylpyridine-3-carboxamide
• IUPAC传统名: 6-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-ethylpyridine-3-carboxamide
• 别名: 6-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-ethylnicotinamide

理论计算性质

JChem

• Acid pKa: 13.865381
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.7602615
• LogD (pH = 7.4): 2.888341
• Log P: 2.8902626
• 摩尔折射率: 103.1917 cm^3
• 极化性: 40.179096 Å^3
• 极化表面积: 82.7 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: 3
• Log P: 3.05
• LOG S: -4.35
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5