N-[(3,5-dimethoxyphenyl)methyl]-N-(1-methoxypropan-2-yl)-2-methyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide

• ChemBase ID: 337499
• Molecular Formular: C19H25N3O5
• Molecular Mass: 375.4189
• Monoisotopic Mass: 375.17942092
• SMILES: c1(C(=O)N(Cc2cc(cc(c2)OC)OC)C(COC)C)c(=O)[nH]c(nc1)C
• Canonical SMILES: COCC(N(C(=O)c1cnc([nH]c1=O)C)Cc1cc(OC)cc(c1)OC)C
• InChI: InChI=1S/C19H25N3O5/c1-12(11-25-3)22(19(24)17-9-20-13(2)21-18(17)23)10-14-6-15(26-4)8-16(7-14)27-5/h6-9,12H,10-11H2,1-5H3,(H,20,21,23)
• InChIKey: XKAXQKRLKFODJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,5-dimethoxyphenyl)methyl]-N-(1-methoxypropan-2-yl)-2-methyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(3,5-dimethoxyphenyl)methyl]-N-(1-methoxypropan-2-yl)-2-methyl-4-oxo-3H-pyrimidine-5-carboxamide
• Synonyms: N-(3,5-dimethoxybenzyl)-N-(2-methoxy-1-methylethyl)-2-methyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.49717897
• LogD (pH = 7.4): 0.48799413
• Log P: 0.49729875
• Molar Refractivity: 100.0409 cm^3
• Polarizability: 38.53152 Å^3
• Polar Surface Area: 89.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 9.010628

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.71
• LOG S: -2.54
• Polar Surface Area: 93.75 Å^2
• Rotatable Bonds: 8