N-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)methyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide

• ChemBase ID: 606254
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: [nH]1c(=O)cc(nc1CNC(=O)C(Oc1cc2c(cc1)CCCC2)CC)C
• Canonical SMILES: CCC(C(=O)NCc1nc(C)cc(=O)[nH]1)Oc1ccc2c(c1)CCCC2
• InChI: InChI=1S/C20H25N3O3/c1-3-17(20(25)21-12-18-22-13(2)10-19(24)23-18)26-16-9-8-14-6-4-5-7-15(14)11-16/h8-11,17H,3-7,12H2,1-2H3,(H,21,25)(H,22,23,24)
• InChIKey: TUSSVJDLFQBVLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)methyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide
• IUPAC Traditional name: N-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide
• Synonyms: N-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)methyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.111406
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.648047
• LogD (pH = 7.4): 2.6407516
• Log P: 2.64815
• Molar Refractivity: 100.4345 cm^3
• Polarizability: 38.083275 Å^3
• Polar Surface Area: 79.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.18
• LOG S: -3.65
• Polar Surface Area: 84.08 Å^2
• Rotatable Bonds: 6