2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-(prop-2-en-1-yl)-N-(propan-2-yl)acetamide

• ChemBase ID: 840509
• Molecular Formular: C13H19N3O3
• Molecular Mass: 265.30826
• Monoisotopic Mass: 265.14264148
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)N(C(C)C)CC=C
• Canonical SMILES: C=CCN(C(=O)Cc1c(C)[nH]c(=O)[nH]c1=O)C(C)C
• InChI: InChI=1S/C13H19N3O3/c1-5-6-16(8(2)3)11(17)7-10-9(4)14-13(19)15-12(10)18/h5,8H,1,6-7H2,2-4H3,(H2,14,15,18,19)
• InChIKey: SZIRRCVAJXNEJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-(prop-2-en-1-yl)-N-(propan-2-yl)acetamide
• IUPAC Traditional name: N-isopropyl-2-(4-methyl-2,6-dioxo-1,3-dihydropyrimidin-5-yl)-N-(prop-2-en-1-yl)acetamide
• Synonyms: N-allyl-N-isopropyl-2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.937757
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.011685623
• LogD (pH = 7.4): 0.0104585895
• Log P: 0.01170142
• Molar Refractivity: 72.3576 cm^3
• Polarizability: 27.129835 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.21
• LOG S: -2.17
• Polar Surface Area: 86.03 Å^2
• Rotatable Bonds: 5