(2S)-3-(4-hydroxyphenyl)-2-{[1-(9H-purin-6-yl)piperidin-4-yl]amino}propanamide

• ChemBase ID: 394313
• Molecular Formular: C19H23N7O2
• Molecular Mass: 381.43162
• Monoisotopic Mass: 381.19132301
• SMILES: c12c(N3CCC(N[C@H](C(=O)N)Cc4ccc(cc4)O)CC3)ncnc1[nH]cn2
• Canonical SMILES: NC(=O)[C@H](Cc1ccc(cc1)O)NC1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C19H23N7O2/c20-17(28)15(9-12-1-3-14(27)4-2-12)25-13-5-7-26(8-6-13)19-16-18(22-10-21-16)23-11-24-19/h1-4,10-11,13,15,25,27H,5-9H2,(H2,20,28)(H,21,22,23,24)/t15-/m0/s1
• InChIKey: HXZILJIVAALBAB-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(4-hydroxyphenyl)-2-{[1-(9H-purin-6-yl)piperidin-4-yl]amino}propanamide
• IUPAC Traditional name: (2S)-3-(4-hydroxyphenyl)-2-{[1-(9H-purin-6-yl)piperidin-4-yl]amino}propanamide
• Synonyms: N-[1-(9H-purin-6-yl)piperidin-4-yl]-L-tyrosinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.409703
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -2.3916116
• LogD (pH = 7.4): -0.68601936
• Log P: 0.29558587
• Molar Refractivity: 105.4845 cm^3
• Polarizability: 40.287605 Å^3
• Polar Surface Area: 133.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 4
• Log P: 0.72
• LOG S: -2.02
• Polar Surface Area: 133.05 Å^2
• Rotatable Bonds: 6