4-{[4-(2-aminopyrimidin-4-yl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 677796
• Molecular Formular: C14H18N6O2
• Molecular Mass: 302.33172
• Monoisotopic Mass: 302.14912385
• SMILES: c1(c(CN2CCC(c3nc(ncc3)N)CC2)c[nH]n1)C(=O)O
• Canonical SMILES: Nc1nccc(n1)C1CCN(CC1)Cc1c[nH]nc1C(=O)O
• InChI: InChI=1S/C14H18N6O2/c15-14-16-4-1-11(18-14)9-2-5-20(6-3-9)8-10-7-17-19-12(10)13(21)22/h1,4,7,9H,2-3,5-6,8H2,(H,17,19)(H,21,22)(H2,15,16,18)
• InChIKey: LBHNLAMTBOPGGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(2-aminopyrimidin-4-yl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 4-{[4-(2-aminopyrimidin-4-yl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• Synonyms: 4-{[4-(2-aminopyrimidin-4-yl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.7636616
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -2.1476912
• LogD (pH = 7.4): -2.1955097
• Log P: -2.14376
• Molar Refractivity: 82.8707 cm^3
• Polarizability: 30.246529 Å^3
• Polar Surface Area: 121.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -1.03
• LOG S: -1.83
• Polar Surface Area: 121.02 Å^2
• Rotatable Bonds: 4