1-(4-{[(3-methylpyrazin-2-yl)amino]methyl}phenyl)pyrrolidin-2-one

• ChemBase ID: 332778
• Molecular Formular: C16H18N4O
• Molecular Mass: 282.34032
• Monoisotopic Mass: 282.14806122
• SMILES: N1(C(=O)CCC1)c1ccc(CNc2nccnc2C)cc1
• Canonical SMILES: O=C1CCCN1c1ccc(cc1)CNc1nccnc1C
• InChI: InChI=1S/C16H18N4O/c1-12-16(18-9-8-17-12)19-11-13-4-6-14(7-5-13)20-10-2-3-15(20)21/h4-9H,2-3,10-11H2,1H3,(H,18,19)
• InChIKey: VLELNKAAUKYPAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[(3-methylpyrazin-2-yl)amino]methyl}phenyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(4-{[(3-methylpyrazin-2-yl)amino]methyl}phenyl)pyrrolidin-2-one
• Synonyms: 1-(4-{[(3-methyl-2-pyrazinyl)amino]methyl}phenyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.249964
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.78960514
• LogD (pH = 7.4): 0.7897574
• Log P: 0.7897593
• Molar Refractivity: 82.3298 cm^3
• Polarizability: 30.70468 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.41
• LOG S: -3.31
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4