1-methyl-N-[3-(4-methylpiperazine-1-carbonyl)phenyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 375416
• Molecular Formular: C18H21N7O
• Molecular Mass: 351.40564
• Monoisotopic Mass: 351.18075833
• SMILES: c12c(n(nc2)C)ncnc1Nc1cc(C(=O)N2CCN(CC2)C)ccc1
• Canonical SMILES: CN1CCN(CC1)C(=O)c1cccc(c1)Nc1ncnc2c1cnn2C
• InChI: InChI=1S/C18H21N7O/c1-23-6-8-25(9-7-23)18(26)13-4-3-5-14(10-13)22-16-15-11-21-24(2)17(15)20-12-19-16/h3-5,10-12H,6-9H2,1-2H3,(H,19,20,22)
• InChIKey: VTNJPUTXRNDVBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-[3-(4-methylpiperazine-1-carbonyl)phenyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 1-methyl-N-[3-(4-methylpiperazine-1-carbonyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: 1-methyl-N-{3-[(4-methyl-1-piperazinyl)carbonyl]phenyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.711988
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.7471871
• LogD (pH = 7.4): 0.91821575
• Log P: 1.0434308
• Molar Refractivity: 111.6276 cm^3
• Polarizability: 37.52504 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.97
• LOG S: -2.88
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 3