2-methyl-4-{4-[4-(9H-purin-6-yl)piperazine-1-carbonyl]phenyl}butan-2-ol

• ChemBase ID: 497086
• Molecular Formular: C21H26N6O2
• Molecular Mass: 394.47014
• Monoisotopic Mass: 394.2117241
• SMILES: c12c(N3CCN(C(=O)c4ccc(cc4)CCC(O)(C)C)CC3)ncnc1[nH]cn2
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)N1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C21H26N6O2/c1-21(2,29)8-7-15-3-5-16(6-4-15)20(28)27-11-9-26(10-12-27)19-17-18(23-13-22-17)24-14-25-19/h3-6,13-14,29H,7-12H2,1-2H3,(H,22,23,24,25)
• InChIKey: RHZROXDIBQMTQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-{4-[4-(9H-purin-6-yl)piperazine-1-carbonyl]phenyl}butan-2-ol
• IUPAC Traditional name: 2-methyl-4-{4-[4-(9H-purin-6-yl)piperazine-1-carbonyl]phenyl}butan-2-ol
• Synonyms: 2-methyl-4-(4-{[4-(9H-purin-6-yl)-1-piperazinyl]carbonyl}phenyl)-2-butanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.839062
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.8886486
• LogD (pH = 7.4): 1.9924567
• Log P: 1.9971772
• Molar Refractivity: 112.5482 cm^3
• Polarizability: 42.1598 Å^3
• Polar Surface Area: 98.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.09
• LOG S: -3.01
• Polar Surface Area: 98.24 Å^2
• Rotatable Bonds: 5