4-(3-tert-butyl-1H-pyrazol-1-yl)-1-(9H-purin-6-yl)piperidine-4-carboxylic acid

• ChemBase ID: 793690
• Molecular Formular: C18H23N7O2
• Molecular Mass: 369.42092
• Monoisotopic Mass: 369.19132301
• SMILES: C1(n2nc(cc2)C(C)(C)C)(C(=O)O)CCN(c2c3c([nH]cn3)ncn2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1ncnc2c1nc[nH]2)n1ccc(n1)C(C)(C)C
• InChI: InChI=1S/C18H23N7O2/c1-17(2,3)12-4-7-25(23-12)18(16(26)27)5-8-24(9-6-18)15-13-14(20-10-19-13)21-11-22-15/h4,7,10-11H,5-6,8-9H2,1-3H3,(H,26,27)(H,19,20,21,22)
• InChIKey: IOOBTFRFXFXPAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-tert-butyl-1H-pyrazol-1-yl)-1-(9H-purin-6-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(3-tert-butylpyrazol-1-yl)-1-(9H-purin-6-yl)piperidine-4-carboxylic acid
• Synonyms: 4-(3-tert-butyl-1H-pyrazol-1-yl)-1-(9H-purin-6-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7071862
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.40934733
• LogD (pH = 7.4): -1.0105051
• Log P: 0.8547427
• Molar Refractivity: 111.1702 cm^3
• Polarizability: 37.898975 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: 2.48
• LOG S: -3.62
• Polar Surface Area: 112.82 Å^2
• Rotatable Bonds: 4