2-[(2-{[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]carbamoyl}phenyl)amino]acetic acid

• ChemBase ID: 366026
• Molecular Formular: C17H20N4O4
• Molecular Mass: 344.3651
• Monoisotopic Mass: 344.14845514
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)c1c(NCC(=O)O)cccc1
• Canonical SMILES: OC(=O)CNc1ccccc1C(=O)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C17H20N4O4/c1-11-9-12(2)21(17(25)20-11)8-7-18-16(24)13-5-3-4-6-14(13)19-10-15(22)23/h3-6,9,19H,7-8,10H2,1-2H3,(H,18,24)(H,22,23)
• InChIKey: ZTIPHCVCPOLUAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-{[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]carbamoyl}phenyl)amino]acetic acid
• IUPAC Traditional name: [(2-{[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]carbamoyl}phenyl)amino]acetic acid
• Synonyms: {[2-({[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]amino}carbonyl)phenyl]amino}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.964516
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.032344
• LogD (pH = 7.4): -2.666165
• Log P: 0.5122161
• Molar Refractivity: 94.6136 cm^3
• Polarizability: 34.268932 Å^3
• Polar Surface Area: 111.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.83
• LOG S: -2.42
• Polar Surface Area: 113.32 Å^2
• Rotatable Bonds: 7