1-(2-aminopyrimidin-4-yl)-4-[3-(furan-2-yl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid

• ChemBase ID: 698140
• Molecular Formular: C17H18N6O3
• Molecular Mass: 354.36322
• Monoisotopic Mass: 354.14403847
• SMILES: C1(n2nc(cc2)c2occc2)(C(=O)O)CCN(c2nc(ncc2)N)CC1
• Canonical SMILES: Nc1nccc(n1)N1CCC(CC1)(C(=O)O)n1ccc(n1)c1ccco1
• InChI: InChI=1S/C17H18N6O3/c18-16-19-7-3-14(20-16)22-9-5-17(6-10-22,15(24)25)23-8-4-12(21-23)13-2-1-11-26-13/h1-4,7-8,11H,5-6,9-10H2,(H,24,25)(H2,18,19,20)
• InChIKey: ZDJMSXALGWTZDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminopyrimidin-4-yl)-4-[3-(furan-2-yl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(2-aminopyrimidin-4-yl)-4-[3-(furan-2-yl)pyrazol-1-yl]piperidine-4-carboxylic acid
• Synonyms: 1-(2-aminopyrimidin-4-yl)-4-[3-(2-furyl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9984903
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.050784044
• LogD (pH = 7.4): -0.39100292
• Log P: -0.07033273
• Molar Refractivity: 105.8147 cm^3
• Polarizability: 35.91484 Å^3
• Polar Surface Area: 123.3 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: 1.28
• LOG S: -2.48
• Polar Surface Area: 123.3 Å^2
• Rotatable Bonds: 4