3-[2-amino-4-methyl-6-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)pyrimidin-5-yl]propanoic acid

• ChemBase ID: 622438
• Molecular Formular: C19H22N4O2
• Molecular Mass: 338.40358
• Monoisotopic Mass: 338.17427596
• SMILES: c1(nc(nc(c1CCC(=O)O)C)N)N1CC=C(CC1)c1ccccc1
• Canonical SMILES: OC(=O)CCc1c(C)nc(nc1N1CCC(=CC1)c1ccccc1)N
• InChI: InChI=1S/C19H22N4O2/c1-13-16(7-8-17(24)25)18(22-19(20)21-13)23-11-9-15(10-12-23)14-5-3-2-4-6-14/h2-6,9H,7-8,10-12H2,1H3,(H,24,25)(H2,20,21,22)
• InChIKey: PGMSSBRAJYIJFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-amino-4-methyl-6-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)pyrimidin-5-yl]propanoic acid
• IUPAC Traditional name: 3-[2-amino-4-methyl-6-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)pyrimidin-5-yl]propanoic acid
• Synonyms: 3-[2-amino-4-methyl-6-(4-phenyl-3,6-dihydropyridin-1(2H)-yl)pyrimidin-5-yl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0306215
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.82527035
• LogD (pH = 7.4): 0.6925151
• Log P: 0.8150287
• Molar Refractivity: 100.0925 cm^3
• Polarizability: 36.5165 Å^3
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.67
• LOG S: -4.52
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 5