{4-[({6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}(methyl)amino)methyl]oxan-4-yl}methanol

• ChemBase ID: 531975
• Molecular Formular: C19H29N5O2
• Molecular Mass: 359.46586
• Monoisotopic Mass: 359.23212519
• SMILES: c12c(nc(nc1N(CC1(CO)CCOCC1)C)C1CCCC1)n(nc2)C
• Canonical SMILES: OCC1(CCOCC1)CN(c1nc(nc2c1cnn2C)C1CCCC1)C
• InChI: InChI=1S/C19H29N5O2/c1-23(12-19(13-25)7-9-26-10-8-19)17-15-11-20-24(2)18(15)22-16(21-17)14-5-3-4-6-14/h11,14,25H,3-10,12-13H2,1-2H3
• InChIKey: OMVVVZUHOXIQMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[({6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}(methyl)amino)methyl]oxan-4-yl}methanol
• IUPAC Traditional name: {4-[({6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}(methyl)amino)methyl]oxan-4-yl}methanol
• Synonyms: (4-{[(6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)(methyl)amino]methyl}tetrahydro-2H-pyran-4-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.062668
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.1789265
• LogD (pH = 7.4): 2.2462018
• Log P: 2.2471313
• Molar Refractivity: 113.34 cm^3
• Polarizability: 38.81496 Å^3
• Polar Surface Area: 76.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.71
• LOG S: -2.43
• Polar Surface Area: 76.3 Å^2
• Rotatable Bonds: 5