6-{4-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]piperazin-1-yl}-9H-purin-2-amine

• ChemBase ID: 852992
• Molecular Formular: C17H21N7O
• Molecular Mass: 339.39494
• Monoisotopic Mass: 339.18075833
• SMILES: c1(c2c(nc(n1)N)[nH]cn2)N1CCN(C/C(=C/c2occc2)/C)CC1
• Canonical SMILES: C/C(=C\c1ccco1)/CN1CCN(CC1)c1nc(N)nc2c1nc[nH]2
• InChI: InChI=1S/C17H21N7O/c1-12(9-13-3-2-8-25-13)10-23-4-6-24(7-5-23)16-14-15(20-11-19-14)21-17(18)22-16/h2-3,8-9,11H,4-7,10H2,1H3,(H3,18,19,20,21,22)/b12-9+
• InChIKey: PYRIXNMYTJKTBL-FMIVXFBMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{4-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]piperazin-1-yl}-9H-purin-2-amine
• IUPAC Traditional name: 6-{4-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]piperazin-1-yl}-9H-purin-2-amine
• Synonyms: 6-{4-[(2E)-3-(2-furyl)-2-methylprop-2-en-1-yl]piperazin-1-yl}-9H-purin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.705538
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.17591791
• LogD (pH = 7.4): 1.576181
• Log P: 1.7409334
• Molar Refractivity: 98.6281 cm^3
• Polarizability: 36.300213 Å^3
• Polar Surface Area: 100.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.98
• LOG S: -2.35
• Polar Surface Area: 100.1 Å^2
• Rotatable Bonds: 4