2-[4-(2-amino-9H-purin-6-yl)-1-(3-methylbut-2-en-1-yl)piperazin-2-yl]ethan-1-ol

• ChemBase ID: 430656
• Molecular Formular: C16H25N7O
• Molecular Mass: 331.416
• Monoisotopic Mass: 331.21205846
• SMILES: c1(c2c(nc(n1)N)[nH]cn2)N1CC(N(CC=C(C)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CC=C(C)C)c1nc(N)nc2c1nc[nH]2
• InChI: InChI=1S/C16H25N7O/c1-11(2)3-5-22-6-7-23(9-12(22)4-8-24)15-13-14(19-10-18-13)20-16(17)21-15/h3,10,12,24H,4-9H2,1-2H3,(H3,17,18,19,20,21)
• InChIKey: BAFQJVRJBXZLQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-amino-9H-purin-6-yl)-1-(3-methylbut-2-en-1-yl)piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-(2-amino-9H-purin-6-yl)-1-(3-methylbut-2-en-1-yl)piperazin-2-yl]ethanol
• Synonyms: 2-[4-(2-amino-9H-purin-6-yl)-1-(3-methyl-2-buten-1-yl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.7086115
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.2519423
• LogD (pH = 7.4): 0.4404872
• Log P: 0.8938076
• Molar Refractivity: 96.9701 cm^3
• Polarizability: 35.909485 Å^3
• Polar Surface Area: 107.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.01
• LOG S: -2.33
• Polar Surface Area: 107.19 Å^2
• Rotatable Bonds: 5