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

• ChemBase编号: 718739
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c12nc(cc(c1cc[nH]2)c1cc(C(=O)NC(C)C)ccn1)NC1CCCC1
• Canonical SMILES: CC(NC(=O)c1ccnc(c1)c1cc(NC2CCCC2)nc2c1cc[nH]2)C
• InChI: InChI=1S/C21H25N5O/c1-13(2)24-21(27)14-7-9-22-18(11-14)17-12-19(25-15-5-3-4-6-15)26-20-16(17)8-10-23-20/h7-13,15H,3-6H2,1-2H3,(H,24,27)(H2,23,25,26)
• InChIKey: NLROMHMRJYVPFW-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-(propan-2-yl)pyridine-4-carboxamide
• IUPAC传统名: 2-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-isopropylpyridine-4-carboxamide
• 别名: 2-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-isopropylisonicotinamide

理论计算性质

JChem

• Acid pKa: 14.351183
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.164582
• LogD (pH = 7.4): 3.3047016
• Log P: 3.3068376
• 摩尔折射率: 107.6105 cm^3
• 极化性: 42.02387 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: 3.1
• LOG S: -4.5
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5