6-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-9H-purin-2-amine

• ChemBase ID: 503443
• Molecular Formular: C14H18N8
• Molecular Mass: 298.34632
• Monoisotopic Mass: 298.16544262
• SMILES: c1(c2c(nc(n1)N)[nH]cn2)N1CC(n2nc(cc2C)C)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)c1nc(N)nc2c1nc[nH]2
• InChI: InChI=1S/C14H18N8/c1-8-5-9(2)22(20-8)10-3-4-21(6-10)13-11-12(17-7-16-11)18-14(15)19-13/h5,7,10H,3-4,6H2,1-2H3,(H3,15,16,17,18,19)
• InChIKey: GSOCOGKFLGTSDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-9H-purin-2-amine
• IUPAC Traditional name: 6-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-9H-purin-2-amine
• Synonyms: 6-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-pyrrolidinyl]-9H-purin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.704867
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.7613783
• LogD (pH = 7.4): 0.76250243
• Log P: 0.76453143
• Molar Refractivity: 96.2741 cm^3
• Polarizability: 30.976072 Å^3
• Polar Surface Area: 101.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.62
• LOG S: -2.76
• Polar Surface Area: 101.54 Å^2
• Rotatable Bonds: 2