N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase ID: 447491
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: c1(c(=O)[nH]c(=O)n(c1)C)C(=O)NCC1(C(C1)(C)C)c1ccccc1
• Canonical SMILES: O=C(c1cn(C)c(=O)[nH]c1=O)NCC1(CC1(C)C)c1ccccc1
• InChI: InChI=1S/C18H21N3O3/c1-17(2)10-18(17,12-7-5-4-6-8-12)11-19-14(22)13-9-21(3)16(24)20-15(13)23/h4-9H,10-11H2,1-3H3,(H,19,22)(H,20,23,24)
• InChIKey: IAXPMLPBGDBVIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-1-methyl-2,4-dioxo-3H-pyrimidine-5-carboxamide
• Synonyms: N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.977113
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2516667
• LogD (pH = 7.4): 1.2405913
• Log P: 1.25181
• Molar Refractivity: 89.118 cm^3
• Polarizability: 34.368866 Å^3
• Polar Surface Area: 78.51 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: 1.1
• LOG S: -2.53
• Polar Surface Area: 83.96 Å^2
• Rotatable Bonds: 4