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

• ChemBase ID: 339224
• Molecular Formular: C21H22N4O3
• Molecular Mass: 378.42438
• Monoisotopic Mass: 378.16919058
• SMILES: n1c(N2CCC(C(=O)O)(Oc3cc4c(cc3)cccc4)CC2)cc(nc1N)C
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCC(CC1)(Oc1ccc2c(c1)cccc2)C(=O)O
• InChI: InChI=1S/C21H22N4O3/c1-14-12-18(24-20(22)23-14)25-10-8-21(9-11-25,19(26)27)28-17-7-6-15-4-2-3-5-16(15)13-17/h2-7,12-13H,8-11H2,1H3,(H,26,27)(H2,22,23,24)
• InChIKey: ZSJKFSOIYTZXNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6512525
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.91892016
• LogD (pH = 7.4): 0.8304809
• Log P: 0.9135233
• Molar Refractivity: 107.2611 cm^3
• Polarizability: 41.176296 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: 3.33
• LOG S: -4.41
• Polar Surface Area: 101.57 Å^2
• Rotatable Bonds: 4