4-(3-tert-butyl-1H-pyrazol-1-yl)-1-(9H-purin-2-yl)piperidine-4-carboxylic acid

• ChemBase ID: 480013
• Molecular Formular: C18H23N7O2
• Molecular Mass: 369.42092
• Monoisotopic Mass: 369.19132301
• SMILES: C1(n2nc(cc2)C(C)(C)C)(C(=O)O)CCN(c2nc3c(nc[nH]3)cn2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1ncc2c(n1)[nH]cn2)n1ccc(n1)C(C)(C)C
• InChI: InChI=1S/C18H23N7O2/c1-17(2,3)13-4-7-25(23-13)18(15(26)27)5-8-24(9-6-18)16-19-10-12-14(22-16)21-11-20-12/h4,7,10-11H,5-6,8-9H2,1-3H3,(H,26,27)(H,19,20,21,22)
• InChIKey: OCYGTDRATDJPTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-tert-butyl-1H-pyrazol-1-yl)-1-(9H-purin-2-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(3-tert-butylpyrazol-1-yl)-1-(9H-purin-2-yl)piperidine-4-carboxylic acid
• Synonyms: 4-(3-tert-butyl-1H-pyrazol-1-yl)-1-(9H-purin-2-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6594346
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.5453485
• LogD (pH = 7.4): -0.91221005
• Log P: 1.1112192
• Molar Refractivity: 110.8027 cm^3
• Polarizability: 37.89797 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: 1.38
• LOG S: -2.68
• Polar Surface Area: 112.82 Å^2
• Rotatable Bonds: 4