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

• ChemBase ID: 475787
• Molecular Formular: C17H19N5O
• Molecular Mass: 309.36566
• Monoisotopic Mass: 309.15896025
• SMILES: c12c(c(nc(n1)C)NCC1c3c(CCO1)cccc3)cnn2C
• Canonical SMILES: Cc1nc(NCC2OCCc3c2cccc3)c2c(n1)n(C)nc2
• InChI: InChI=1S/C17H19N5O/c1-11-20-16(14-9-19-22(2)17(14)21-11)18-10-15-13-6-4-3-5-12(13)7-8-23-15/h3-6,9,15H,7-8,10H2,1-2H3,(H,18,20,21)
• InChIKey: MSTALCKXEGYYQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.527103
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0212204
• LogD (pH = 7.4): 2.2256577
• Log P: 2.229008
• Molar Refractivity: 101.6736 cm^3
• Polarizability: 33.691788 Å^3
• Polar Surface Area: 64.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.97
• LOG S: -3.77
• Polar Surface Area: 64.86 Å^2
• Rotatable Bonds: 3