2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]-N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]acetamide

• ChemBase ID: 838734
• Molecular Formular: C19H25N5O3
• Molecular Mass: 371.4335
• Monoisotopic Mass: 371.19573969
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CCNC(=O)CC1N(C(C)C)CCNC1=O
• Canonical SMILES: O=C(CC1C(=O)NCCN1C(C)C)NCCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C19H25N5O3/c1-12(2)24-10-9-21-19(27)15(24)11-17(25)20-8-7-16-22-14-6-4-3-5-13(14)18(26)23-16/h3-6,12,15H,7-11H2,1-2H3,(H,20,25)(H,21,27)(H,22,23,26)
• InChIKey: QOCJTFNWFQNXJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]-N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]acetamide
• IUPAC Traditional name: 2-(1-isopropyl-3-oxopiperazin-2-yl)-N-[2-(4-oxo-3H-quinazolin-2-yl)ethyl]acetamide
• Synonyms: 2-(1-isopropyl-3-oxopiperazin-2-yl)-N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.89693
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.8653845
• LogD (pH = 7.4): -0.43483028
• Log P: -0.2577877
• Molar Refractivity: 102.7684 cm^3
• Polarizability: 38.488373 Å^3
• Polar Surface Area: 102.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.34
• LOG S: -3.51
• Polar Surface Area: 107.19 Å^2
• Rotatable Bonds: 6