6-cyclopentyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 546490
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: c12nc(nc(c1cnn2C)NCc1cc2c(OCCCO2)cc1)C1CCCC1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCc1ccc2c(c1)OCCCO2)C1CCCC1
• InChI: InChI=1S/C21H25N5O2/c1-26-21-16(13-23-26)20(24-19(25-21)15-5-2-3-6-15)22-12-14-7-8-17-18(11-14)28-10-4-9-27-17/h7-8,11,13,15H,2-6,9-10,12H2,1H3,(H,22,24,25)
• InChIKey: HJKYGOAEQSDBAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-cyclopentyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 6-cyclopentyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: 6-cyclopentyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.713678
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.318399
• LogD (pH = 7.4): 3.3185117
• Log P: 3.3185132
• Molar Refractivity: 120.0743 cm^3
• Polarizability: 41.07366 Å^3
• Polar Surface Area: 74.09 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: 3.39
• LOG S: -5.93
• Polar Surface Area: 74.09 Å^2
• Rotatable Bonds: 4