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

• ChemBase ID: 410376
• Molecular Formular: C24H27N3O
• Molecular Mass: 373.49068
• Monoisotopic Mass: 373.2154125
• SMILES: c1([nH]c(=O)cc(n1)C)c1c(CN2CCC(c3ccccc3)CCC2)cccc1
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)c1ccccc1CN1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C24H27N3O/c1-18-16-23(28)26-24(25-18)22-12-6-5-10-21(22)17-27-14-7-11-20(13-15-27)19-8-3-2-4-9-19/h2-6,8-10,12,16,20H,7,11,13-15,17H2,1H3,(H,25,26,28)
• InChIKey: ZCFPIWLMKNEWIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.939086
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7971487
• LogD (pH = 7.4): 1.9985058
• Log P: 3.2565277
• Molar Refractivity: 115.7686 cm^3
• Polarizability: 43.72218 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: 4.0
• LOG S: -5.34
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4