6-[(3,3-diphenylpiperidin-1-yl)methyl]-1-methyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one

• ChemBase ID: 764920
• Molecular Formular: C24H25N5O
• Molecular Mass: 399.4882
• Monoisotopic Mass: 399.20591045
• SMILES: c12c(c(=O)[nH]c(n1)CN1CC(c3ccccc3)(c3ccccc3)CCC1)cnn2C
• Canonical SMILES: Cn1ncc2c1nc(CN1CCCC(C1)(c1ccccc1)c1ccccc1)[nH]c2=O
• InChI: InChI=1S/C24H25N5O/c1-28-22-20(15-25-28)23(30)27-21(26-22)16-29-14-8-13-24(17-29,18-9-4-2-5-10-18)19-11-6-3-7-12-19/h2-7,9-12,15H,8,13-14,16-17H2,1H3,(H,26,27,30)
• InChIKey: MPGDCMQWKMPIHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3,3-diphenylpiperidin-1-yl)methyl]-1-methyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 6-[(3,3-diphenylpiperidin-1-yl)methyl]-1-methyl-5H-pyrazolo[3,4-d]pyrimidin-4-one
• Synonyms: 6-[(3,3-diphenylpiperidin-1-yl)methyl]-1-methyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.012145
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4532064
• LogD (pH = 7.4): 2.8456368
• Log P: 2.9350748
• Molar Refractivity: 140.6717 cm^3
• Polarizability: 44.517612 Å^3
• Polar Surface Area: 62.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.89
• LOG S: -5.55
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4