1-({2-[(propan-2-yl)amino]pyrimidin-5-yl}methyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 606547
• Molecular Formular: C17H24N6O2
• Molecular Mass: 344.41146
• Monoisotopic Mass: 344.19607404
• SMILES: C1(n2nccc2)(C(=O)O)CCN(Cc2cnc(nc2)NC(C)C)CC1
• Canonical SMILES: CC(Nc1ncc(cn1)CN1CCC(CC1)(C(=O)O)n1cccn1)C
• InChI: InChI=1S/C17H24N6O2/c1-13(2)21-16-18-10-14(11-19-16)12-22-8-4-17(5-9-22,15(24)25)23-7-3-6-20-23/h3,6-7,10-11,13H,4-5,8-9,12H2,1-2H3,(H,24,25)(H,18,19,21)
• InChIKey: QFGHXKHHIJZINA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({2-[(propan-2-yl)amino]pyrimidin-5-yl}methyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-{[2-(isopropylamino)pyrimidin-5-yl]methyl}-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-{[2-(isopropylamino)pyrimidin-5-yl]methyl}-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8870823
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.8705249
• LogD (pH = 7.4): -1.9510075
• Log P: -1.8716605
• Molar Refractivity: 107.121 cm^3
• Polarizability: 35.83195 Å^3
• Polar Surface Area: 96.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.78
• LOG S: -4.45
• Polar Surface Area: 96.17 Å^2
• Rotatable Bonds: 6