N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetamide

• ChemBase ID: 521976
• Molecular Formular: C20H26N6O3
• Molecular Mass: 398.45884
• Monoisotopic Mass: 398.20663872
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)NCc1c(N2CCN(C(=O)C)CC2)nccc1
• Canonical SMILES: O=C(Cc1c(C)nc([nH]c1=O)C)NCc1cccnc1N1CCN(CC1)C(=O)C
• InChI: InChI=1S/C20H26N6O3/c1-13-17(20(29)24-14(2)23-13)11-18(28)22-12-16-5-4-6-21-19(16)26-9-7-25(8-10-26)15(3)27/h4-6H,7-12H2,1-3H3,(H,22,28)(H,23,24,29)
• InChIKey: SWDKOHAVSNJOPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetamide
• IUPAC Traditional name: N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetamide
• Synonyms: N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.217567
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.766951
• LogD (pH = 7.4): -1.1159146
• Log P: -1.0870844
• Molar Refractivity: 110.0303 cm^3
• Polarizability: 40.8927 Å^3
• Polar Surface Area: 107.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.27
• LOG S: -2.33
• Polar Surface Area: 111.29 Å^2
• Rotatable Bonds: 5