4,6-dimethyl-5-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}-1H-pyrazolo[3,4-b]pyridin-3-amine

• ChemBase编号: 599293
• 分子式: C16H16N6
• 平均质量: 292.33844
• 单一同位素质量: 292.14364454
• SMILES: c12c(c(c(c3c4c(n(cc4)C)ncc3)c(n1)C)C)c(n[nH]2)N
• Canonical SMILES: Cc1nc2[nH]nc(c2c(c1c1ccnc2c1ccn2C)C)N
• InChI: InChI=1S/C16H16N6/c1-8-12(9(2)19-15-13(8)14(17)20-21-15)10-4-6-18-16-11(10)5-7-22(16)3/h4-7H,1-3H3,(H3,17,19,20,21)
• InChIKey: LVSPEVSJBRKSBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-5-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}-1H-pyrazolo[3,4-b]pyridin-3-amine
• IUPAC传统名: 4,6-dimethyl-5-{1-methylpyrrolo[2,3-b]pyridin-4-yl}-1H-pyrazolo[3,4-b]pyridin-3-amine
• 别名: 4,6-dimethyl-5-(1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrazolo[3,4-b]pyridin-3-amine

理论计算性质

JChem

• Acid pKa: 14.36209
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9485266
• LogD (pH = 7.4): 1.9755179
• Log P: 1.9758735
• 摩尔折射率: 87.4305 cm^3
• 极化性: 34.13004 Å^3
• 极化表面积: 85.41 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.51
• LOG S: -4.59
• 极化表面积: 85.41 Å^2
• 可自由旋转的化学键: 1