1-(2-amino-6-methylpyrimidin-4-yl)-4-(4-fluorophenoxy)piperidine-4-carboxylic acid

• ChemBase ID: 469581
• Molecular Formular: C17H19FN4O3
• Molecular Mass: 346.3561632
• Monoisotopic Mass: 346.14411871
• SMILES: n1c(N2CCC(C(=O)O)(CC2)Oc2ccc(F)cc2)cc(nc1N)C
• Canonical SMILES: Fc1ccc(cc1)OC1(CCN(CC1)c1cc(C)nc(n1)N)C(=O)O
• InChI: InChI=1S/C17H19FN4O3/c1-11-10-14(21-16(19)20-11)22-8-6-17(7-9-22,15(23)24)25-13-4-2-12(18)3-5-13/h2-5,10H,6-9H2,1H3,(H,23,24)(H2,19,20,21)
• InChIKey: NQXUPXULRNFTTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-amino-6-methylpyrimidin-4-yl)-4-(4-fluorophenoxy)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(2-amino-6-methylpyrimidin-4-yl)-4-(4-fluorophenoxy)piperidine-4-carboxylic acid
• Synonyms: 1-(2-amino-6-methylpyrimidin-4-yl)-4-(4-fluorophenoxy)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.428191
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.06946675
• LogD (pH = 7.4): -0.017353287
• Log P: 0.06517408
• Molar Refractivity: 91.0273 cm^3
• Polarizability: 33.449024 Å^3
• Polar Surface Area: 101.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.23
• LOG S: -3.23
• Polar Surface Area: 101.57 Å^2
• Rotatable Bonds: 4