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

• ChemBase编号: 566745
• 分子式: C15H14N6
• 平均质量: 278.31186
• 单一同位素质量: 278.12799448
• SMILES: c12c(c(c(c3c4c([nH]cc4)ncc3)c(n1)C)C)c(n[nH]2)N
• Canonical SMILES: Cc1nc2[nH]nc(c2c(c1c1ccnc2c1cc[nH]2)C)N
• InChI: InChI=1S/C15H14N6/c1-7-11(8(2)19-15-12(7)13(16)20-21-15)9-3-5-17-14-10(9)4-6-18-14/h3-6H,1-2H3,(H,17,18)(H3,16,19,20,21)
• InChIKey: XTKSWGZXJXYQOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-5-{1H-pyrrolo[2,3-b]pyridin-4-yl}-1H-pyrazolo[3,4-b]pyridin-3-amine
• IUPAC传统名: 4,6-dimethyl-5-{1H-pyrrolo[2,3-b]pyridin-4-yl}-1H-pyrazolo[3,4-b]pyridin-3-amine
• 别名: 4,6-dimethyl-5-(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: 14.300883
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.7149554
• LogD (pH = 7.4): 1.7517066
• Log P: 1.7521974
• 摩尔折射率: 82.5338 cm^3
• 极化性: 32.367416 Å^3
• 极化表面积: 96.27 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: 3
• Log P: 2.12
• LOG S: -4.15
• 极化表面积: 96.27 Å^2
• 可自由旋转的化学键: 1