4-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-N-(pyridin-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase编号: 603417
• 分子式: C19H20N6
• 平均质量: 332.4023
• 单一同位素质量: 332.17494467
• SMILES: c1(c2c3c(nc(c2)NCc2ncccc2)[nH]cc3)c(nn(c1)CC)C
• Canonical SMILES: CCn1nc(c(c1)c1cc(NCc2ccccn2)nc2c1cc[nH]2)C
• InChI: InChI=1S/C19H20N6/c1-3-25-12-17(13(2)24-25)16-10-18(23-19-15(16)7-9-21-19)22-11-14-6-4-5-8-20-14/h4-10,12H,3,11H2,1-2H3,(H2,21,22,23)
• InChIKey: QRXVGFLBTOYPPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-N-(pyridin-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC传统名: 4-(1-ethyl-3-methylpyrazol-4-yl)-N-(pyridin-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• 别名: 4-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-N-(2-pyridinylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

理论计算性质

JChem

• Acid pKa: 15.002497
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.207876
• LogD (pH = 7.4): 2.4366803
• Log P: 2.4405692
• 摩尔折射率: 110.7607 cm^3
• 极化性: 38.806362 Å^3
• 极化表面积: 71.42 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: 2
• Log P: 2.39
• LOG S: -2.37
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 5