N-[2-(4-methoxyphenyl)ethyl]-4,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase ID: 650193
• Molecular Formular: C16H21N3O3
• Molecular Mass: 303.35624
• Monoisotopic Mass: 303.15829155
• SMILES: C1(=C(NC(=O)NC1C)C)C(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)C1=C(C)NC(=O)NC1C
• InChI: InChI=1S/C16H21N3O3/c1-10-14(11(2)19-16(21)18-10)15(20)17-9-8-12-4-6-13(22-3)7-5-12/h4-7,10H,8-9H2,1-3H3,(H,17,20)(H2,18,19,21)
• InChIKey: OLNGIFWHJOXUJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-methoxyphenyl)ethyl]-4,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC Traditional name: N-[2-(4-methoxyphenyl)ethyl]-4,6-dimethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
• Synonyms: N-[2-(4-methoxyphenyl)ethyl]-4,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.73306
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.4087978
• LogD (pH = 7.4): 0.40879655
• Log P: 0.40879837
• Molar Refractivity: 84.6019 cm^3
• Polarizability: 32.016033 Å^3
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.65
• LOG S: -2.82
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 5