1-(2-amino-9H-purin-6-yl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 705124
• Molecular Formular: C14H16N8O2
• Molecular Mass: 328.32924
• Monoisotopic Mass: 328.13962179
• SMILES: C1(n2nccc2)(C(=O)O)CCN(c2c3c(nc(n2)N)[nH]cn3)CC1
• Canonical SMILES: Nc1nc(N2CCC(CC2)(C(=O)O)n2cccn2)c2c(n1)[nH]cn2
• InChI: InChI=1S/C14H16N8O2/c15-13-19-10-9(16-8-17-10)11(20-13)21-6-2-14(3-7-21,12(23)24)22-5-1-4-18-22/h1,4-5,8H,2-3,6-7H2,(H,23,24)(H3,15,16,17,19,20)
• InChIKey: WRLWRAMIBHZZIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-amino-9H-purin-6-yl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(2-amino-9H-purin-6-yl)-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-(2-amino-9H-purin-6-yl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5111523
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -1.8298179
• LogD (pH = 7.4): -3.188773
• Log P: -0.046168074
• Molar Refractivity: 97.5227 cm^3
• Polarizability: 31.807379 Å^3
• Polar Surface Area: 138.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.64
• LOG S: -1.75
• Polar Surface Area: 138.84 Å^2
• Rotatable Bonds: 3