2-{4-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3,5-dimethyl-1H-pyrazol-1-yl}acetamide

• ChemBase编号: 480138
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: n1(nc(c(c1C)c1c2c(nc(c1)NC1CCCC1)[nH]cc2)C)CC(=O)N
• Canonical SMILES: NC(=O)Cn1nc(c(c1C)c1cc(NC2CCCC2)nc2c1cc[nH]2)C
• InChI: InChI=1S/C19H24N6O/c1-11-18(12(2)25(24-11)10-16(20)26)15-9-17(22-13-5-3-4-6-13)23-19-14(15)7-8-21-19/h7-9,13H,3-6,10H2,1-2H3,(H2,20,26)(H2,21,22,23)
• InChIKey: IZKVJHAKDPYOFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3,5-dimethyl-1H-pyrazol-1-yl}acetamide
• IUPAC传统名: 2-{4-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3,5-dimethylpyrazol-1-yl}acetamide
• 别名: 2-{4-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3,5-dimethyl-1H-pyrazol-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 14.953947
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.4587677
• LogD (pH = 7.4): 1.7161906
• Log P: 1.7207925
• 摩尔折射率: 113.5483 cm^3
• 极化性: 39.767 Å^3
• 极化表面积: 101.62 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: 3
• Log P: 2.46
• LOG S: -3.87
• 极化表面积: 101.62 Å^2
• 可自由旋转的化学键: 5