2-[methyl(5-{[4-(3-oxo-3,4-dihydropyrazin-2-yl)piperazin-1-yl]methyl}pyrimidin-2-yl)amino]acetic acid

• ChemBase ID: 845034
• Molecular Formular: C16H21N7O3
• Molecular Mass: 359.38304
• Monoisotopic Mass: 359.17058757
• SMILES: c1(N2CCN(Cc3cnc(nc3)N(CC(=O)O)C)CC2)c(=O)[nH]ccn1
• Canonical SMILES: CN(c1ncc(cn1)CN1CCN(CC1)c1ncc[nH]c1=O)CC(=O)O
• InChI: InChI=1S/C16H21N7O3/c1-21(11-13(24)25)16-19-8-12(9-20-16)10-22-4-6-23(7-5-22)14-15(26)18-3-2-17-14/h2-3,8-9H,4-7,10-11H2,1H3,(H,18,26)(H,24,25)
• InChIKey: UKNXUEOJHWWPKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[methyl(5-{[4-(3-oxo-3,4-dihydropyrazin-2-yl)piperazin-1-yl]methyl}pyrimidin-2-yl)amino]acetic acid
• IUPAC Traditional name: [methyl(5-{[4-(3-oxo-4H-pyrazin-2-yl)piperazin-1-yl]methyl}pyrimidin-2-yl)amino]acetic acid
• Synonyms: N-methyl-N-(5-{[4-(3-oxo-3,4-dihydropyrazin-2-yl)piperazin-1-yl]methyl}pyrimidin-2-yl)glycine

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1285436
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): -3.427302
• LogD (pH = 7.4): -3.9449391
• Log P: -3.4157593
• Molar Refractivity: 95.3197 cm^3
• Polarizability: 35.2887 Å^3
• Polar Surface Area: 114.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -1.3
• LOG S: -2.02
• Polar Surface Area: 118.55 Å^2
• Rotatable Bonds: 6