2-[2-(azepan-1-ylmethyl)phenyl]-6-(propan-2-yl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 616984
• Molecular Formular: C20H27N3O
• Molecular Mass: 325.44788
• Monoisotopic Mass: 325.2154125
• SMILES: c1(nc(cc(=O)[nH]1)C(C)C)c1c(CN2CCCCCC2)cccc1
• Canonical SMILES: O=c1cc(nc([nH]1)c1ccccc1CN1CCCCCC1)C(C)C
• InChI: InChI=1S/C20H27N3O/c1-15(2)18-13-19(24)22-20(21-18)17-10-6-5-9-16(17)14-23-11-7-3-4-8-12-23/h5-6,9-10,13,15H,3-4,7-8,11-12,14H2,1-2H3,(H,21,22,24)
• InChIKey: LTLFCTYUGPUFTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(azepan-1-ylmethyl)phenyl]-6-(propan-2-yl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-[2-(azepan-1-ylmethyl)phenyl]-6-isopropyl-3H-pyrimidin-4-one
• Synonyms: 2-[2-(azepan-1-ylmethyl)phenyl]-6-isopropylpyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.873827
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.31731415
• LogD (pH = 7.4): 1.6776445
• Log P: 2.8914728
• Molar Refractivity: 100.1206 cm^3
• Polarizability: 37.869057 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.52
• LOG S: -4.58
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4