2-amino-5-[3-(1-ethyl-1H-pyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide

• ChemBase编号: 6191
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: O=C(N(C)C)c1c(N)ccc(c1)c1cnc2c(c(c[nH]2)c2n(CC)ncc2)c1
• Canonical SMILES: CCn1nccc1c1c[nH]c2c1cc(cn2)c1ccc(c(c1)C(=O)N(C)C)N
• InChI: InChI=1S/C21H22N6O/c1-4-27-19(7-8-25-27)17-12-24-20-15(17)10-14(11-23-20)13-5-6-18(22)16(9-13)21(28)26(2)3/h5-12H,4,22H2,1-3H3,(H,23,24)
• InChIKey: INAGORZAOFUKOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-5-[3-(1-ethyl-1H-pyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
• IUPAC传统名: 2-amino-5-[3-(2-ethylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
• 别名: 2-amino-5-[3-(1-ethyl-1H-pyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide

登记号

• PubChem SID: 160969616; 99445054
• PubChem CID: 46937162

理论计算性质

JChem

• Acid pKa: 14.7119465
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3319893
• LogD (pH = 7.4): 2.3398821
• Log P: 2.3399837
• 摩尔折射率: 122.3143 cm^3
• 极化性: 43.976555 Å^3
• 极化表面积: 92.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.86
• LOG S: -3.99
• 溶解度: 3.81e-02 g/l

详细说明

DrugBank - DB08583

Drug information: experimental