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

• ChemBase编号: 722411
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: c12nc(cc(c1cc[nH]2)c1ccc(C(=O)NC)cc1)NC1CCCC1
• Canonical SMILES: CNC(=O)c1ccc(cc1)c1cc(NC2CCCC2)nc2c1cc[nH]2
• InChI: InChI=1S/C20H22N4O/c1-21-20(25)14-8-6-13(7-9-14)17-12-18(23-15-4-2-3-5-15)24-19-16(17)10-11-22-19/h6-12,15H,2-5H2,1H3,(H,21,25)(H2,22,23,24)
• InChIKey: ZYETVVBASYBXNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.583121
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.7992373
• LogD (pH = 7.4): 3.3497639
• Log P: 3.3652766
• 摩尔折射率: 100.972 cm^3
• 极化性: 39.245205 Å^3
• 极化表面积: 69.81 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: 2
• 质子供体: 3
• Log P: 3.23
• LOG S: -4.4
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 4