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

• ChemBase ID: 345815
• Molecular Formular: C21H29N3O
• Molecular Mass: 339.47446
• Monoisotopic Mass: 339.23106256
• SMILES: c1(nc(cc(=O)[nH]1)CC(C)C)c1cc(CN2CCCCCC2)ccc1
• Canonical SMILES: CC(Cc1cc(=O)[nH]c(n1)c1cccc(c1)CN1CCCCCC1)C
• InChI: InChI=1S/C21H29N3O/c1-16(2)12-19-14-20(25)23-21(22-19)18-9-7-8-17(13-18)15-24-10-5-3-4-6-11-24/h7-9,13-14,16H,3-6,10-12,15H2,1-2H3,(H,22,23,25)
• InChIKey: KUUDRNBYSMVEEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(azepan-1-ylmethyl)phenyl]-6-(2-methylpropyl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-[3-(azepan-1-ylmethyl)phenyl]-6-(2-methylpropyl)-3H-pyrimidin-4-one
• Synonyms: 2-[3-(1-azepanylmethyl)phenyl]-6-isobutyl-4(3H)-pyrimidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.827164
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.73449343
• LogD (pH = 7.4): 2.1934788
• Log P: 3.3679726
• Molar Refractivity: 104.7986 cm^3
• Polarizability: 39.713654 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.35
• LOG S: -5.39
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 5