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

• ChemBase ID: 649967
• Molecular Formular: C15H18N8O2
• Molecular Mass: 342.35582
• Monoisotopic Mass: 342.15527186
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(c2c3c(nc(n2)N)[nH]cn3)CC1
• Canonical SMILES: Cc1cnn(c1)C1(CCN(CC1)c1nc(N)nc2c1nc[nH]2)C(=O)O
• InChI: InChI=1S/C15H18N8O2/c1-9-6-19-23(7-9)15(13(24)25)2-4-22(5-3-15)12-10-11(18-8-17-10)20-14(16)21-12/h6-8H,2-5H2,1H3,(H,24,25)(H3,16,17,18,20,21)
• InChIKey: YIDSCEABEUFPLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5851722
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -1.235654
• LogD (pH = 7.4): -2.6501477
• Log P: 0.4909457
• Molar Refractivity: 102.5639 cm^3
• Polarizability: 33.561085 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: 1.1
• LOG S: -2.24
• Polar Surface Area: 138.84 Å^2
• Rotatable Bonds: 3