N-[3-(propan-2-yloxy)phenyl]-4-(9H-purin-6-yl)piperazine-1-carboxamide

• ChemBase ID: 633233
• Molecular Formular: C19H23N7O2
• Molecular Mass: 381.43162
• Monoisotopic Mass: 381.19132301
• SMILES: c12c(N3CCN(C(=O)Nc4cc(OC(C)C)ccc4)CC3)ncnc1[nH]cn2
• Canonical SMILES: CC(Oc1cccc(c1)NC(=O)N1CCN(CC1)c1ncnc2c1nc[nH]2)C
• InChI: InChI=1S/C19H23N7O2/c1-13(2)28-15-5-3-4-14(10-15)24-19(27)26-8-6-25(7-9-26)18-16-17(21-11-20-16)22-12-23-18/h3-5,10-13H,6-9H2,1-2H3,(H,24,27)(H,20,21,22,23)
• InChIKey: YJXZUFWKFGFKKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(propan-2-yloxy)phenyl]-4-(9H-purin-6-yl)piperazine-1-carboxamide
• IUPAC Traditional name: N-(3-isopropoxyphenyl)-4-(9H-purin-6-yl)piperazine-1-carboxamide
• Synonyms: N-(3-isopropoxyphenyl)-4-(9H-purin-6-yl)piperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.838755
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.8948548
• LogD (pH = 7.4): 1.9986602
• Log P: 2.0033817
• Molar Refractivity: 107.4112 cm^3
• Polarizability: 39.963493 Å^3
• Polar Surface Area: 99.27 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: 2.5
• LOG S: -4.12
• Polar Surface Area: 99.27 Å^2
• Rotatable Bonds: 4