N-{1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1-(morpholine-4-carbonyl)piperidin-4-amine

• ChemBase ID: 858450
• Molecular Formular: C17H25N7O2
• Molecular Mass: 359.4261
• Monoisotopic Mass: 359.20697308
• SMILES: c12c(c(nc(n1)C)NC1CCN(C(=O)N3CCOCC3)CC1)cnn2C
• Canonical SMILES: O=C(N1CCOCC1)N1CCC(CC1)Nc1nc(C)nc2c1cnn2C
• InChI: InChI=1S/C17H25N7O2/c1-12-19-15(14-11-18-22(2)16(14)20-12)21-13-3-5-23(6-4-13)17(25)24-7-9-26-10-8-24/h11,13H,3-10H2,1-2H3,(H,19,20,21)
• InChIKey: TWUUNRHRWCWQPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1-(morpholine-4-carbonyl)piperidin-4-amine
• IUPAC Traditional name: N-{1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}-1-(morpholine-4-carbonyl)piperidin-4-amine
• Synonyms: 1,6-dimethyl-N-[1-(morpholin-4-ylcarbonyl)piperidin-4-yl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.54001
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.42104897
• LogD (pH = 7.4): -0.21834588
• Log P: -0.21503438
• Molar Refractivity: 110.3046 cm^3
• Polarizability: 36.89805 Å^3
• Polar Surface Area: 88.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.01
• LOG S: -2.49
• Polar Surface Area: 88.41 Å^2
• Rotatable Bonds: 2