3-{[2-(dimethylamino)-4-methylpyrimidin-5-yl]formamido}-3-(4-ethoxyphenyl)propanoic acid

• ChemBase ID: 547804
• Molecular Formular: C19H24N4O4
• Molecular Mass: 372.41826
• Monoisotopic Mass: 372.17975527
• SMILES: c1(nc(c(C(=O)NC(CC(=O)O)c2ccc(cc2)OCC)cn1)C)N(C)C
• Canonical SMILES: CCOc1ccc(cc1)C(NC(=O)c1cnc(nc1C)N(C)C)CC(=O)O
• InChI: InChI=1S/C19H24N4O4/c1-5-27-14-8-6-13(7-9-14)16(10-17(24)25)22-18(26)15-11-20-19(23(3)4)21-12(15)2/h6-9,11,16H,5,10H2,1-4H3,(H,22,26)(H,24,25)
• InChIKey: ORTDTJORLASDHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(dimethylamino)-4-methylpyrimidin-5-yl]formamido}-3-(4-ethoxyphenyl)propanoic acid
• IUPAC Traditional name: 3-{[2-(dimethylamino)-4-methylpyrimidin-5-yl]formamido}-3-(4-ethoxyphenyl)propanoic acid
• Synonyms: 3-({[2-(dimethylamino)-4-methyl-5-pyrimidinyl]carbonyl}amino)-3-(4-ethoxyphenyl)propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6773152
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.22059898
• LogD (pH = 7.4): -1.6244982
• Log P: 1.3651786
• Molar Refractivity: 101.9421 cm^3
• Polarizability: 37.998543 Å^3
• Polar Surface Area: 104.65 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.07
• LOG S: -4.54
• Polar Surface Area: 104.65 Å^2
• Rotatable Bonds: 8