N-methyl-2-(3-oxo-1-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}piperazin-2-yl)acetamide

• ChemBase ID: 785522
• Molecular Formular: C16H20N6O2
• Molecular Mass: 328.369
• Monoisotopic Mass: 328.16477391
• SMILES: n1(c(CN2C(C(=O)NCC2)CC(=O)NC)ccc1)c1ncccn1
• Canonical SMILES: CNC(=O)CC1C(=O)NCCN1Cc1cccn1c1ncccn1
• InChI: InChI=1S/C16H20N6O2/c1-17-14(23)10-13-15(24)18-7-9-21(13)11-12-4-2-8-22(12)16-19-5-3-6-20-16/h2-6,8,13H,7,9-11H2,1H3,(H,17,23)(H,18,24)
• InChIKey: MVDAKGLSORHKML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-(3-oxo-1-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}piperazin-2-yl)acetamide
• IUPAC Traditional name: N-methyl-2-(3-oxo-1-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}piperazin-2-yl)acetamide
• Synonyms: N-methyl-2-{3-oxo-1-[(1-pyrimidin-2-yl-1H-pyrrol-2-yl)methyl]piperazin-2-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.90879
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.96533823
• LogD (pH = 7.4): -0.39692688
• Log P: -0.3816844
• Molar Refractivity: 98.9236 cm^3
• Polarizability: 33.832283 Å^3
• Polar Surface Area: 92.15 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: -0.32
• LOG S: -2.64
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 5