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

• ChemBase ID: 510558
• Molecular Formular: C21H29N3O
• Molecular Mass: 339.47446
• Monoisotopic Mass: 339.23106256
• SMILES: c1(nc(cc(=O)[nH]1)C(C)(C)C)c1c(CN2CCCCCC2)cccc1
• Canonical SMILES: O=c1[nH]c(nc(c1)C(C)(C)C)c1ccccc1CN1CCCCCC1
• InChI: InChI=1S/C21H29N3O/c1-21(2,3)18-14-19(25)23-20(22-18)17-11-7-6-10-16(17)15-24-12-8-4-5-9-13-24/h6-7,10-11,14H,4-5,8-9,12-13,15H2,1-3H3,(H,22,23,25)
• InChIKey: WNKLRMRLGRSGOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(azepan-1-ylmethyl)phenyl]-6-tert-butyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-[2-(azepan-1-ylmethyl)phenyl]-6-tert-butyl-3H-pyrimidin-4-one
• Synonyms: 2-[2-(azepan-1-ylmethyl)phenyl]-6-tert-butylpyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.872451
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6953919
• LogD (pH = 7.4): 2.0558608
• Log P: 3.2689512
• Molar Refractivity: 104.5187 cm^3
• Polarizability: 39.713974 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: 3.92
• LOG S: -5.02
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4