2,6-dimethyl-5-[2-oxo-2-(4-phenylazepan-1-yl)ethyl]-3,4-dihydropyrimidin-4-one

• ChemBase ID: 781694
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1CCC(c2ccccc2)CCC1
• Canonical SMILES: Cc1nc(C)c(c(=O)[nH]1)CC(=O)N1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C20H25N3O2/c1-14-18(20(25)22-15(2)21-14)13-19(24)23-11-6-9-17(10-12-23)16-7-4-3-5-8-16/h3-5,7-8,17H,6,9-13H2,1-2H3,(H,21,22,25)
• InChIKey: CEGOVMZYWFOORJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethyl-5-[2-oxo-2-(4-phenylazepan-1-yl)ethyl]-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2,6-dimethyl-5-[2-oxo-2-(4-phenylazepan-1-yl)ethyl]-3H-pyrimidin-4-one
• Synonyms: 2,6-dimethyl-5-[2-oxo-2-(4-phenylazepan-1-yl)ethyl]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.21718
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5689368
• LogD (pH = 7.4): 1.5632209
• Log P: 1.5690335
• Molar Refractivity: 98.7945 cm^3
• Polarizability: 37.553474 Å^3
• Polar Surface Area: 61.77 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: 2.97
• LOG S: -4.21
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 3