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

• ChemBase ID: 613075
• Molecular Formular: C21H20N6O
• Molecular Mass: 372.4231
• Monoisotopic Mass: 372.16985929
• SMILES: c12nc(nc(c1cnn2C)NCc1cc2c(OCCC2)cc1)c1cnccc1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCc1ccc2c(c1)CCCO2)c1cccnc1
• InChI: InChI=1S/C21H20N6O/c1-27-21-17(13-24-27)20(25-19(26-21)16-4-2-8-22-12-16)23-11-14-6-7-18-15(10-14)5-3-9-28-18/h2,4,6-8,10,12-13H,3,5,9,11H2,1H3,(H,23,25,26)
• InChIKey: YGLFFSKQMVDAQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.49243
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.112889
• LogD (pH = 7.4): 3.1209865
• Log P: 3.121091
• Molar Refractivity: 130.6539 cm^3
• Polarizability: 41.30078 Å^3
• Polar Surface Area: 77.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.28
• LOG S: -4.78
• Polar Surface Area: 77.75 Å^2
• Rotatable Bonds: 4