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

• ChemBase ID: 498483
• Molecular Formular: C18H22N4O4
• Molecular Mass: 358.39168
• Monoisotopic Mass: 358.1641052
• SMILES: n1c(N2CCC(C(=O)O)(Oc3c(OC)cccc3)CC2)cc(nc1N)C
• Canonical SMILES: COc1ccccc1OC1(CCN(CC1)c1cc(C)nc(n1)N)C(=O)O
• InChI: InChI=1S/C18H22N4O4/c1-12-11-15(21-17(19)20-12)22-9-7-18(8-10-22,16(23)24)26-14-6-4-3-5-13(14)25-2/h3-6,11H,7-10H2,1-2H3,(H,23,24)(H2,19,20,21)
• InChIKey: LGCIPPULOVBPEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.366662
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -0.23143904
• LogD (pH = 7.4): -0.31793526
• Log P: -0.23551024
• Molar Refractivity: 97.2741 cm^3
• Polarizability: 36.25695 Å^3
• Polar Surface Area: 110.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.92
• LOG S: -3.06
• Polar Surface Area: 110.8 Å^2
• Rotatable Bonds: 5