3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-methyl-N-[2-(oxan-2-yl)ethyl]propanamide

• ChemBase ID: 398785
• Molecular Formular: C15H23N3O4
• Molecular Mass: 309.36082
• Monoisotopic Mass: 309.16885623
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N(CCC1OCCCC1)C
• Canonical SMILES: O=C(N(CCC1CCCCO1)C)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C15H23N3O4/c1-17(8-5-12-4-2-3-11-22-12)14(20)7-10-18-9-6-13(19)16-15(18)21/h6,9,12H,2-5,7-8,10-11H2,1H3,(H,16,19,21)
• InChIKey: DHGSWONEUHJPPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-methyl-N-[2-(oxan-2-yl)ethyl]propanamide
• IUPAC Traditional name: 3-(2,4-dioxo-3H-pyrimidin-1-yl)-N-methyl-N-[2-(oxan-2-yl)ethyl]propanamide
• Synonyms: 3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-N-methyl-N-[2-(tetrahydro-2H-pyran-2-yl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.762032
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3531155
• LogD (pH = 7.4): -0.35495326
• Log P: -0.35309193
• Molar Refractivity: 80.9867 cm^3
• Polarizability: 31.055662 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.93
• LOG S: -1.97
• Polar Surface Area: 84.4 Å^2
• Rotatable Bonds: 6