N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1-(9H-purin-6-yl)piperidin-4-amine

• ChemBase ID: 744335
• Molecular Formular: C18H26N8
• Molecular Mass: 354.45264
• Monoisotopic Mass: 354.22804287
• SMILES: c12c(N3CCC(CC3)NCCCn3nc(cc3C)C)ncnc1[nH]cn2
• Canonical SMILES: Cc1nn(c(c1)C)CCCNC1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C18H26N8/c1-13-10-14(2)26(24-13)7-3-6-19-15-4-8-25(9-5-15)18-16-17(21-11-20-16)22-12-23-18/h10-12,15,19H,3-9H2,1-2H3,(H,20,21,22,23)
• InChIKey: HDDKORAKALMETQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.738033
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.677677
• LogD (pH = 7.4): -2.1481812
• Log P: -0.21585962
• Molar Refractivity: 114.0829 cm^3
• Polarizability: 38.71673 Å^3
• Polar Surface Area: 87.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.1
• LOG S: -2.57
• Polar Surface Area: 87.55 Å^2
• Rotatable Bonds: 6