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

• ChemBase ID: 557499
• Molecular Formular: C15H21N3O3
• Molecular Mass: 291.34554
• Monoisotopic Mass: 291.15829155
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)NC(C1=CCCCC1)C
• Canonical SMILES: O=C(NC(C1=CCCCC1)C)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C15H21N3O3/c1-11(12-5-3-2-4-6-12)16-13(19)7-9-18-10-8-14(20)17-15(18)21/h5,8,10-11H,2-4,6-7,9H2,1H3,(H,16,19)(H,17,20,21)
• InChIKey: WKWYZFWGTWGMDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(cyclohex-1-en-1-yl)ethyl]-3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanamide
• IUPAC Traditional name: N-[1-(cyclohex-1-en-1-yl)ethyl]-3-(2,4-dioxo-3H-pyrimidin-1-yl)propanamide
• Synonyms: N-(1-cyclohex-1-en-1-ylethyl)-3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.762031
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.70332354
• LogD (pH = 7.4): 0.7014858
• Log P: 0.7033471
• Molar Refractivity: 79.3057 cm^3
• Polarizability: 30.078526 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: 0.66
• LOG S: -1.89
• Polar Surface Area: 83.96 Å^2
• Rotatable Bonds: 5