N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-1-(9H-purin-6-yl)piperidin-4-amine

• ChemBase ID: 605435
• Molecular Formular: C17H24N8
• Molecular Mass: 340.42606
• Monoisotopic Mass: 340.21239281
• SMILES: c12c(N3CCC(NC(c4n(ncc4)C)CC)CC3)ncnc1[nH]cn2
• Canonical SMILES: CCC(c1ccnn1C)NC1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C17H24N8/c1-3-13(14-4-7-22-24(14)2)23-12-5-8-25(9-6-12)17-15-16(19-10-18-15)20-11-21-17/h4,7,10-13,23H,3,5-6,8-9H2,1-2H3,(H,18,19,20,21)
• InChIKey: QFBOXISHVKLQBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-1-(9H-purin-6-yl)piperidin-4-amine
• IUPAC Traditional name: N-[1-(2-methylpyrazol-3-yl)propyl]-1-(9H-purin-6-yl)piperidin-4-amine
• Synonyms: N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-1-(9H-purin-6-yl)piperidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.899314
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.102749
• LogD (pH = 7.4): -0.54661596
• Log P: 0.70525825
• Molar Refractivity: 108.8202 cm^3
• Polarizability: 37.03111 Å^3
• Polar Surface Area: 87.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.48
• LOG S: -1.94
• Polar Surface Area: 87.55 Å^2
• Rotatable Bonds: 5