2-[4-(1,4-diazepan-1-ylmethyl)phenyl]-6-(4-fluorophenyl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 732801
• Molecular Formular: C22H23FN4O
• Molecular Mass: 378.4426232
• Monoisotopic Mass: 378.1855896
• SMILES: n1c([nH]c(=O)cc1c1ccc(cc1)F)c1ccc(CN2CCCNCC2)cc1
• Canonical SMILES: Fc1ccc(cc1)c1cc(=O)[nH]c(n1)c1ccc(cc1)CN1CCNCCC1
• InChI: InChI=1S/C22H23FN4O/c23-19-8-6-17(7-9-19)20-14-21(28)26-22(25-20)18-4-2-16(3-5-18)15-27-12-1-10-24-11-13-27/h2-9,14,24H,1,10-13,15H2,(H,25,26,28)
• InChIKey: ZRWRDLXHNXTURC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1,4-diazepan-1-ylmethyl)phenyl]-6-(4-fluorophenyl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-[4-(1,4-diazepan-1-ylmethyl)phenyl]-6-(4-fluorophenyl)-3H-pyrimidin-4-one
• Synonyms: 2-[4-(1,4-diazepan-1-ylmethyl)phenyl]-6-(4-fluorophenyl)pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.777919
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.452515
• LogD (pH = 7.4): -0.15247186
• Log P: 1.1346378
• Molar Refractivity: 110.0832 cm^3
• Polarizability: 41.321217 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.79
• LOG S: -4.35
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4