6-(4-{[2-methoxy-5-(propan-2-yl)phenyl]methyl}piperazin-1-yl)-9H-purine

• ChemBase ID: 561905
• Molecular Formular: C20H26N6O
• Molecular Mass: 366.46004
• Monoisotopic Mass: 366.21680948
• SMILES: c12c(N3CCN(Cc4cc(ccc4OC)C(C)C)CC3)ncnc1[nH]cn2
• Canonical SMILES: COc1ccc(cc1CN1CCN(CC1)c1ncnc2c1nc[nH]2)C(C)C
• InChI: InChI=1S/C20H26N6O/c1-14(2)15-4-5-17(27-3)16(10-15)11-25-6-8-26(9-7-25)20-18-19(22-12-21-18)23-13-24-20/h4-5,10,12-14H,6-9,11H2,1-3H3,(H,21,22,23,24)
• InChIKey: ZXWWIPUXTCBRLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-{[2-methoxy-5-(propan-2-yl)phenyl]methyl}piperazin-1-yl)-9H-purine
• IUPAC Traditional name: 6-{4-[(5-isopropyl-2-methoxyphenyl)methyl]piperazin-1-yl}-9H-purine
• Synonyms: 6-[4-(5-isopropyl-2-methoxybenzyl)piperazin-1-yl]-9H-purine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.838852
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2936527
• LogD (pH = 7.4): 2.8259962
• Log P: 3.0648878
• Molar Refractivity: 107.6442 cm^3
• Polarizability: 40.898945 Å^3
• Polar Surface Area: 70.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.69
• LOG S: -3.16
• Polar Surface Area: 70.17 Å^2
• Rotatable Bonds: 5