1,3,6-trimethyl-N-{[1-(2-methylpropyl)piperidin-4-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 736609
• Molecular Formular: C18H30N6
• Molecular Mass: 330.471
• Monoisotopic Mass: 330.25319499
• SMILES: c12c(c(nc(n2)C)NCC2CCN(CC(C)C)CC2)c(nn1C)C
• Canonical SMILES: CC(CN1CCC(CC1)CNc1nc(C)nc2c1c(C)nn2C)C
• InChI: InChI=1S/C18H30N6/c1-12(2)11-24-8-6-15(7-9-24)10-19-17-16-13(3)22-23(5)18(16)21-14(4)20-17/h12,15H,6-11H2,1-5H3,(H,19,20,21)
• InChIKey: GEWCDMDLFSQQBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,6-trimethyl-N-{[1-(2-methylpropyl)piperidin-4-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 1,3,6-trimethyl-N-{[1-(2-methylpropyl)piperidin-4-yl]methyl}pyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: N-[(1-isobutyl-4-piperidinyl)methyl]-1,3,6-trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.28379
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1826084
• LogD (pH = 7.4): -0.2641767
• Log P: 2.4167044
• Molar Refractivity: 111.6425 cm^3
• Polarizability: 37.829807 Å^3
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.92
• LOG S: -3.1
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 5