N-[(2-cyclohexyl-6-oxo-1,6-dihydropyrimidin-4-yl)methyl]-2-methoxy-4-methylbenzamide

• ChemBase ID: 852069
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: c1([nH]c(=O)cc(n1)CNC(=O)c1c(cc(cc1)C)OC)C1CCCCC1
• Canonical SMILES: COc1cc(C)ccc1C(=O)NCc1cc(=O)[nH]c(n1)C1CCCCC1
• InChI: InChI=1S/C20H25N3O3/c1-13-8-9-16(17(10-13)26-2)20(25)21-12-15-11-18(24)23-19(22-15)14-6-4-3-5-7-14/h8-11,14H,3-7,12H2,1-2H3,(H,21,25)(H,22,23,24)
• InChIKey: RTWWNOCZGSSZMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-cyclohexyl-6-oxo-1,6-dihydropyrimidin-4-yl)methyl]-2-methoxy-4-methylbenzamide
• IUPAC Traditional name: N-[(2-cyclohexyl-6-oxo-1H-pyrimidin-4-yl)methyl]-2-methoxy-4-methylbenzamide
• Synonyms: N-[(2-cyclohexyl-6-oxo-1,6-dihydropyrimidin-4-yl)methyl]-2-methoxy-4-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.215553
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6813881
• LogD (pH = 7.4): 2.6756363
• Log P: 2.6814704
• Molar Refractivity: 101.1909 cm^3
• Polarizability: 37.9482 Å^3
• Polar Surface Area: 79.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.65
• LOG S: -4.05
• Polar Surface Area: 84.08 Å^2
• Rotatable Bonds: 5