N-(4-tert-butylphenyl)-4-(9H-purin-6-yl)piperazine-1-carboxamide

• ChemBase ID: 605637
• Molecular Formular: C20H25N7O
• Molecular Mass: 379.4588
• Monoisotopic Mass: 379.21205846
• SMILES: c12c(N3CCN(C(=O)Nc4ccc(C(C)(C)C)cc4)CC3)ncnc1[nH]cn2
• Canonical SMILES: O=C(N1CCN(CC1)c1ncnc2c1nc[nH]2)Nc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C20H25N7O/c1-20(2,3)14-4-6-15(7-5-14)25-19(28)27-10-8-26(9-11-27)18-16-17(22-12-21-16)23-13-24-18/h4-7,12-13H,8-11H2,1-3H3,(H,25,28)(H,21,22,23,24)
• InChIKey: VCUFBOQBDWSGEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-tert-butylphenyl)-4-(9H-purin-6-yl)piperazine-1-carboxamide
• IUPAC Traditional name: N-(4-tert-butylphenyl)-4-(9H-purin-6-yl)piperazine-1-carboxamide
• Synonyms: N-(4-tert-butylphenyl)-4-(9H-purin-6-yl)piperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.839
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.8241994
• LogD (pH = 7.4): 2.9280055
• Log P: 2.9327261
• Molar Refractivity: 110.4465 cm^3
• Polarizability: 41.0331 Å^3
• Polar Surface Area: 90.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.9
• LOG S: -4.44
• Polar Surface Area: 90.04 Å^2
• Rotatable Bonds: 3