6-methyl-5-{2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 645667
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)N1CCN(c2c(C)cccc2)CCC1
• Canonical SMILES: O=c1[nH]c(C)c(c(=O)[nH]1)CC(=O)N1CCCN(CC1)c1ccccc1C
• InChI: InChI=1S/C19H24N4O3/c1-13-6-3-4-7-16(13)22-8-5-9-23(11-10-22)17(24)12-15-14(2)20-19(26)21-18(15)25/h3-4,6-7H,5,8-12H2,1-2H3,(H2,20,21,25,26)
• InChIKey: XFCHMPBZUQUIBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-5-{2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-methyl-5-{2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl}-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 6-methyl-5-{2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl}-2,4(1H,3H)-pyrimidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.937781
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.69174516
• LogD (pH = 7.4): 0.8155943
• Log P: 0.8186895
• Molar Refractivity: 100.4827 cm^3
• Polarizability: 37.283592 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.07
• LOG S: -3.57
• Polar Surface Area: 89.27 Å^2
• Rotatable Bonds: 3