1-{3-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-3-oxopropyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 360352
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1CCN(c2c(C)cccc2)CCC1
• Canonical SMILES: O=c1ccn(c(=O)[nH]1)CCC(=O)N1CCCN(CC1)c1ccccc1C
• InChI: InChI=1S/C19H24N4O3/c1-15-5-2-3-6-16(15)21-9-4-10-22(14-13-21)18(25)8-12-23-11-7-17(24)20-19(23)26/h2-3,5-7,11H,4,8-10,12-14H2,1H3,(H,20,24,26)
• InChIKey: GJIJRGGCOYDIRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-3-oxopropyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 1-{3-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-3-oxopropyl}-3H-pyrimidine-2,4-dione
• Synonyms: 1-{3-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-3-oxopropyl}-2,4(1H,3H)-pyrimidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.762039
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9084558
• LogD (pH = 7.4): 1.0316978
• Log P: 1.0354116
• Molar Refractivity: 99.7208 cm^3
• Polarizability: 37.283592 Å^3
• Polar Surface Area: 72.96 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: 0.74
• LOG S: -2.43
• Polar Surface Area: 78.41 Å^2
• Rotatable Bonds: 4