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

• ChemBase ID: 495809
• Molecular Formular: C21H27N5
• Molecular Mass: 349.47258
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethyl-5-{4-[1-(piperidin-1-yl)ethyl]phenyl}-1H-pyrazolo[3,4-b]pyridin-3-amine
• IUPAC Traditional name: 4,6-dimethyl-5-{4-[1-(piperidin-1-yl)ethyl]phenyl}-1H-pyrazolo[3,4-b]pyridin-3-amine
• Synonyms: 4,6-dimethyl-5-[4-(1-piperidin-1-ylethyl)phenyl]-1H-pyrazolo[3,4-b]pyridin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.462469
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.27675015
• LogD (pH = 7.4): 1.3704475
• Log P: 3.7119837
• Molar Refractivity: 108.7551 cm^3
• Polarizability: 42.44178 Å^3
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.29
• LOG S: -3.55
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 3