N-[1-(cyclohex-1-en-1-yl)ethyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase ID: 549295
• Molecular Formular: C15H21N3O3
• Molecular Mass: 291.34554
• Monoisotopic Mass: 291.15829155
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NC(C1=CCCCC1)C)C
• Canonical SMILES: CC(C1=CCCCC1)NC(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C15H21N3O3/c1-10(11-7-5-4-6-8-11)16-14(20)12-9-13(19)18(3)15(21)17(12)2/h7,9-10H,4-6,8H2,1-3H3,(H,16,20)
• InChIKey: UHDKYHSPRYACMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(cyclohex-1-en-1-yl)ethyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC Traditional name: N-[1-(cyclohex-1-en-1-yl)ethyl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
• Synonyms: N-[1-(1-cyclohexen-1-yl)ethyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.060073
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8396533
• LogD (pH = 7.4): 0.8396536
• Log P: 0.8396536
• Molar Refractivity: 80.7237 cm^3
• Polarizability: 30.078526 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.07
• LOG S: -3.09
• Polar Surface Area: 73.1 Å^2
• Rotatable Bonds: 3