N-(butan-2-yl)-2,6-dioxo-N-(3-phenylprop-2-yn-1-yl)-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase ID: 792173
• Molecular Formular: C18H19N3O3
• Molecular Mass: 325.36176
• Monoisotopic Mass: 325.14264148
• SMILES: c1(C(=O)N(CC#Cc2ccccc2)C(CC)C)cc(=O)[nH]c(=O)[nH]1
• Canonical SMILES: CCC(N(C(=O)c1cc(=O)[nH]c(=O)[nH]1)CC#Cc1ccccc1)C
• InChI: InChI=1S/C18H19N3O3/c1-3-13(2)21(11-7-10-14-8-5-4-6-9-14)17(23)15-12-16(22)20-18(24)19-15/h4-6,8-9,12-13H,3,11H2,1-2H3,(H2,19,20,22,24)
• InChIKey: MKZFSAZVHUVJCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(butan-2-yl)-2,6-dioxo-N-(3-phenylprop-2-yn-1-yl)-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC Traditional name: 2,6-dioxo-N-(3-phenylprop-2-yn-1-yl)-N-(sec-butyl)-1,3-dihydropyrimidine-4-carboxamide
• Synonyms: N-(sec-butyl)-2,6-dioxo-N-(3-phenylprop-2-yn-1-yl)-1,2,3,6-tetrahydropyrimidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.811514
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9067577
• LogD (pH = 7.4): 1.8906401
• Log P: 1.9069675
• Molar Refractivity: 88.8261 cm^3
• Polarizability: 33.991898 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.24
• LOG S: -2.63
• Polar Surface Area: 86.03 Å^2
• Rotatable Bonds: 6