1-(2-amino-6-methylpyrimidin-4-yl)-4-(3-fluorophenoxy)piperidine-4-carboxylic acid

• ChemBase ID: 784348
• Molecular Formular: C17H19FN4O3
• Molecular Mass: 346.3561632
• Monoisotopic Mass: 346.14411871
• SMILES: n1c(N2CCC(C(=O)O)(Oc3cc(F)ccc3)CC2)cc(nc1N)C
• Canonical SMILES: Fc1cccc(c1)OC1(CCN(CC1)c1cc(C)nc(n1)N)C(=O)O
• InChI: InChI=1S/C17H19FN4O3/c1-11-9-14(21-16(19)20-11)22-7-5-17(6-8-22,15(23)24)25-13-4-2-3-12(18)10-13/h2-4,9-10H,5-8H2,1H3,(H,23,24)(H2,19,20,21)
• InChIKey: JDNXCBJFLFVKOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-amino-6-methylpyrimidin-4-yl)-4-(3-fluorophenoxy)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(2-amino-6-methylpyrimidin-4-yl)-4-(3-fluorophenoxy)piperidine-4-carboxylic acid
• Synonyms: 1-(2-amino-6-methylpyrimidin-4-yl)-4-(3-fluorophenoxy)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.431751
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.06949987
• LogD (pH = 7.4): -0.017340282
• Log P: 0.06519345
• Molar Refractivity: 91.0273 cm^3
• Polarizability: 33.4492 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: 2.2
• LOG S: -3.21
• Polar Surface Area: 101.57 Å^2
• Rotatable Bonds: 4