1-(6-aminopyrimidin-4-yl)-4-[3-(furan-2-yl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid

• ChemBase ID: 544894
• Molecular Formular: C17H18N6O3
• Molecular Mass: 354.36322
• Monoisotopic Mass: 354.14403847
• SMILES: C1(n2nc(cc2)c2occc2)(C(=O)O)CCN(c2cc(ncn2)N)CC1
• Canonical SMILES: Nc1ncnc(c1)N1CCC(CC1)(C(=O)O)n1ccc(n1)c1ccco1
• InChI: InChI=1S/C17H18N6O3/c18-14-10-15(20-11-19-14)22-7-4-17(5-8-22,16(24)25)23-6-3-12(21-23)13-2-1-9-26-13/h1-3,6,9-11H,4-5,7-8H2,(H,24,25)(H2,18,19,20)
• InChIKey: NESJIKHQFOLDGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-aminopyrimidin-4-yl)-4-[3-(furan-2-yl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(6-aminopyrimidin-4-yl)-4-[3-(furan-2-yl)pyrazol-1-yl]piperidine-4-carboxylic acid
• Synonyms: 1-(6-aminopyrimidin-4-yl)-4-[3-(2-furyl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9709704
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.6202887
• LogD (pH = 7.4): -0.99132603
• Log P: -0.64132595
• Molar Refractivity: 106.1822 cm^3
• Polarizability: 35.91089 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: 1.25
• LOG S: -2.46
• Polar Surface Area: 123.3 Å^2
• Rotatable Bonds: 4