N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetamide

• ChemBase ID: 633170
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: C1(C(C1)(C)C)(CNC(=O)Cn1c(=O)[nH]c(=O)cc1)c1ccccc1
• Canonical SMILES: O=C(Cn1ccc(=O)[nH]c1=O)NCC1(CC1(C)C)c1ccccc1
• InChI: InChI=1S/C18H21N3O3/c1-17(2)11-18(17,13-6-4-3-5-7-13)12-19-15(23)10-21-9-8-14(22)20-16(21)24/h3-9H,10-12H2,1-2H3,(H,19,23)(H,20,22,24)
• InChIKey: FLXQUSPXSFCSSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetamide
• IUPAC Traditional name: N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-2-(2,4-dioxo-3H-pyrimidin-1-yl)acetamide
• Synonyms: N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.746839
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1425258
• LogD (pH = 7.4): 1.1406227
• Log P: 1.1425501
• Molar Refractivity: 89.1283 cm^3
• Polarizability: 34.368866 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: 1.33
• LOG S: -2.72
• Polar Surface Area: 83.96 Å^2
• Rotatable Bonds: 5