N-(6-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl)-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 764830
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: c12c(c(nc(n1)C)NC1c3c(OC(C1)(C)C)ccc(c3)OC)cnn2C
• Canonical SMILES: COc1ccc2c(c1)C(Nc1nc(C)nc3c1cnn3C)CC(O2)(C)C
• InChI: InChI=1S/C19H23N5O2/c1-11-21-17(14-10-20-24(4)18(14)22-11)23-15-9-19(2,3)26-16-7-6-12(25-5)8-13(15)16/h6-8,10,15H,9H2,1-5H3,(H,21,22,23)
• InChIKey: ICBLLCYCEOQEGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl)-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-(6-methoxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-4-yl)-1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: N-(6-methoxy-2,2-dimethyl-3,4-dihydro-2H-chromen-4-yl)-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.704662
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.1997352
• LogD (pH = 7.4): 2.3859987
• Log P: 2.3889832
• Molar Refractivity: 112.2003 cm^3
• Polarizability: 38.11747 Å^3
• Polar Surface Area: 74.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.09
• LOG S: -4.42
• Polar Surface Area: 74.09 Å^2
• Rotatable Bonds: 3