4,6-dimethyl-5-{4-[1-(piperidin-1-yl)ethyl]phenyl}-1H-pyrazolo[3,4-b]pyridin-3-amine

• ChemBase编号: 495809
• 分子式: C21H27N5
• 平均质量: 349.47258
• 单一同位素质量: 349.22664589
• SMILES: c12c(c(c(c(n1)C)c1ccc(C(N3CCCCC3)C)cc1)C)c(n[nH]2)N
• Canonical SMILES: CC(c1ccc(cc1)c1c(C)nc2c(c1C)c(N)n[nH]2)N1CCCCC1
• InChI: InChI=1S/C21H27N5/c1-13-18(14(2)23-21-19(13)20(22)24-25-21)17-9-7-16(8-10-17)15(3)26-11-5-4-6-12-26/h7-10,15H,4-6,11-12H2,1-3H3,(H3,22,23,24,25)
• InChIKey: PPJHNVMKKFNHMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-5-{4-[1-(piperidin-1-yl)ethyl]phenyl}-1H-pyrazolo[3,4-b]pyridin-3-amine
• IUPAC传统名: 4,6-dimethyl-5-{4-[1-(piperidin-1-yl)ethyl]phenyl}-1H-pyrazolo[3,4-b]pyridin-3-amine
• 别名: 4,6-dimethyl-5-[4-(1-piperidin-1-ylethyl)phenyl]-1H-pyrazolo[3,4-b]pyridin-3-amine

理论计算性质

JChem

• Acid pKa: 14.462469
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.27675015
• LogD (pH = 7.4): 1.3704475
• Log P: 3.7119837
• 摩尔折射率: 108.7551 cm^3
• 极化性: 42.44178 Å^3
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.29
• LOG S: -3.55
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 3