5-[2-(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)-2-oxoethyl]-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 703220
• Molecular Formular: C14H20N4O4
• Molecular Mass: 308.333
• Monoisotopic Mass: 308.14845514
• SMILES: c1(c(=O)[nH]c(nc1)C)CC(=O)N1CC(CN(C(=O)C)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)C)C(=O)Cc1cnc([nH]c1=O)C
• InChI: InChI=1S/C14H20N4O4/c1-9-15-6-11(14(22)16-9)5-13(21)18-4-3-17(10(2)19)7-12(20)8-18/h6,12,20H,3-5,7-8H2,1-2H3,(H,15,16,22)
• InChIKey: HVWPWSLEPNGHPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)-2-oxoethyl]-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 5-[2-(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)-2-oxoethyl]-2-methyl-3H-pyrimidin-4-one
• Synonyms: 5-[2-(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)-2-oxoethyl]-2-methylpyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.235144
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.905213
• LogD (pH = 7.4): -2.9106972
• Log P: -2.905118
• Molar Refractivity: 77.8726 cm^3
• Polarizability: 29.912205 Å^3
• Polar Surface Area: 102.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -2.1
• LOG S: -0.96
• Polar Surface Area: 106.6 Å^2
• Rotatable Bonds: 2