N-ethyl-4,6-dimethyl-N-(oxan-4-ylmethyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase ID: 498410
• Molecular Formular: C15H25N3O3
• Molecular Mass: 295.3773
• Monoisotopic Mass: 295.18959168
• SMILES: C1(=C(NC(=O)NC1C)C)C(=O)N(CC1CCOCC1)CC
• Canonical SMILES: CCN(C(=O)C1=C(C)NC(=O)NC1C)CC1CCOCC1
• InChI: InChI=1S/C15H25N3O3/c1-4-18(9-12-5-7-21-8-6-12)14(19)13-10(2)16-15(20)17-11(13)3/h10,12H,4-9H2,1-3H3,(H2,16,17,20)
• InChIKey: JTVBWRNANWRBBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-4,6-dimethyl-N-(oxan-4-ylmethyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC Traditional name: N-ethyl-4,6-dimethyl-N-(oxan-4-ylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
• Synonyms: N-ethyl-4,6-dimethyl-2-oxo-N-(tetrahydro-2H-pyran-4-ylmethyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.756499
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.44439578
• LogD (pH = 7.4): -0.44439554
• Log P: -0.44439384
• Molar Refractivity: 81.7099 cm^3
• Polarizability: 30.937292 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.73
• LOG S: -1.98
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4