5-[4-(2-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 409810
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: c1(C(=O)N2CC(N(c3c(OC)cccc3)CC2)(C)C)c(=O)[nH]c(nc1)C
• Canonical SMILES: COc1ccccc1N1CCN(CC1(C)C)C(=O)c1cnc([nH]c1=O)C
• InChI: InChI=1S/C19H24N4O3/c1-13-20-11-14(17(24)21-13)18(25)22-9-10-23(19(2,3)12-22)15-7-5-6-8-16(15)26-4/h5-8,11H,9-10,12H2,1-4H3,(H,20,21,24)
• InChIKey: NZCFUEYYJYGQFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(2-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 5-[4-(2-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]-2-methyl-3H-pyrimidin-4-one
• Synonyms: 5-{[4-(2-methoxyphenyl)-3,3-dimethyl-1-piperazinyl]carbonyl}-2-methyl-4(3H)-pyrimidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.010791
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9959307
• LogD (pH = 7.4): 0.98698467
• Log P: 0.9962889
• Molar Refractivity: 99.1084 cm^3
• Polarizability: 37.54926 Å^3
• Polar Surface Area: 74.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.58
• LOG S: -2.29
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 3