N-[3-(2,6-dimethylphenoxy)propyl]-N-methyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase ID: 737059
• Molecular Formular: C17H21N3O4
• Molecular Mass: 331.36634
• Monoisotopic Mass: 331.15320617
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N(CCCOc1c(cccc1C)C)C
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)N(CCCOc1c(C)cccc1C)C
• InChI: InChI=1S/C17H21N3O4/c1-11-6-4-7-12(2)15(11)24-9-5-8-20(3)16(22)13-10-14(21)19-17(23)18-13/h4,6-7,10H,5,8-9H2,1-3H3,(H2,18,19,21,23)
• InChIKey: YPWHSINQWVNOGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2,6-dimethylphenoxy)propyl]-N-methyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC Traditional name: N-[3-(2,6-dimethylphenoxy)propyl]-N-methyl-2,6-dioxo-1,3-dihydropyrimidine-4-carboxamide
• Synonyms: N-[3-(2,6-dimethylphenoxy)propyl]-N-methyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.814439
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1433886
• LogD (pH = 7.4): 1.1273772
• Log P: 1.1435971
• Molar Refractivity: 90.3902 cm^3
• Polarizability: 33.81106 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.74
• LOG S: -3.1
• Polar Surface Area: 95.26 Å^2
• Rotatable Bonds: 6