N-({6-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-3-yl}methyl)acetamide

• ChemBase编号: 843190
• 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(CNC(=O)C)cc1)NC1CCCC1
• Canonical SMILES: CC(=O)NCc1ccc(nc1)c1cc(NC2CCCC2)nc2c1cc[nH]2
• InChI: InChI=1S/C20H23N5O/c1-13(26)22-11-14-6-7-18(23-12-14)17-10-19(24-15-4-2-3-5-15)25-20-16(17)8-9-21-20/h6-10,12,15H,2-5,11H2,1H3,(H,22,26)(H2,21,24,25)
• InChIKey: HEXVDTQYODGADF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({6-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-3-yl}methyl)acetamide
• IUPAC传统名: N-({6-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-3-yl}methyl)acetamide
• 别名: N-({6-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.762414
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.2371905
• LogD (pH = 7.4): 2.4011757
• Log P: 2.4037533
• 摩尔折射率: 102.3852 cm^3
• 极化性: 40.39515 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: 1.88
• LOG S: -3.35
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5