4-[3-(propan-2-yl)-1H-pyrazol-1-yl]-1-(9H-purin-6-yl)piperidine-4-carboxylic acid

• ChemBase ID: 387167
• Molecular Formular: C17H21N7O2
• Molecular Mass: 355.39434
• Monoisotopic Mass: 355.17567295
• SMILES: C1(n2nc(cc2)C(C)C)(C(=O)O)CCN(c2c3c([nH]cn3)ncn2)CC1
• Canonical SMILES: CC(c1ccn(n1)C1(CCN(CC1)c1ncnc2c1nc[nH]2)C(=O)O)C
• InChI: InChI=1S/C17H21N7O2/c1-11(2)12-3-6-24(22-12)17(16(25)26)4-7-23(8-5-17)15-13-14(19-9-18-13)20-10-21-15/h3,6,9-11H,4-5,7-8H2,1-2H3,(H,25,26)(H,18,19,20,21)
• InChIKey: BBYBZPFOSNKFHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(propan-2-yl)-1H-pyrazol-1-yl]-1-(9H-purin-6-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(3-isopropylpyrazol-1-yl)-1-(9H-purin-6-yl)piperidine-4-carboxylic acid
• Synonyms: 4-(3-isopropyl-1H-pyrazol-1-yl)-1-(9H-purin-6-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6719801
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.19333702
• LogD (pH = 7.4): -1.5862465
• Log P: 0.26233968
• Molar Refractivity: 106.6692 cm^3
• Polarizability: 36.06613 Å^3
• Polar Surface Area: 112.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.13
• LOG S: -3.21
• Polar Surface Area: 112.82 Å^2
• Rotatable Bonds: 4