6-methyl-2-{2-[(4-phenyl-1,4-diazepan-1-yl)methyl]phenyl}-3,4-dihydropyrimidin-4-one

• ChemBase ID: 769157
• Molecular Formular: C23H26N4O
• Molecular Mass: 374.47874
• Monoisotopic Mass: 374.21066147
• SMILES: c1([nH]c(=O)cc(n1)C)c1c(CN2CCN(c3ccccc3)CCC2)cccc1
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)c1ccccc1CN1CCCN(CC1)c1ccccc1
• InChI: InChI=1S/C23H26N4O/c1-18-16-22(28)25-23(24-18)21-11-6-5-8-19(21)17-26-12-7-13-27(15-14-26)20-9-3-2-4-10-20/h2-6,8-11,16H,7,12-15,17H2,1H3,(H,24,25,28)
• InChIKey: QUZQABBKYWFMHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-{2-[(4-phenyl-1,4-diazepan-1-yl)methyl]phenyl}-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-methyl-2-{2-[(4-phenyl-1,4-diazepan-1-yl)methyl]phenyl}-3H-pyrimidin-4-one
• Synonyms: 6-methyl-2-{2-[(4-phenyl-1,4-diazepan-1-yl)methyl]phenyl}pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.346801
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.088096604
• LogD (pH = 7.4): 1.6758604
• Log P: 2.76006
• Molar Refractivity: 115.796 cm^3
• Polarizability: 43.08332 Å^3
• Polar Surface Area: 47.94 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: 2.74
• LOG S: -4.27
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4