N-[(5-methylpyrazin-2-yl)methyl]-2-(pyrrolidin-3-yl)benzamide

• ChemBase ID: 717806
• Molecular Formular: C17H20N4O
• Molecular Mass: 296.3669
• Monoisotopic Mass: 296.16371128
• SMILES: C(=O)(c1c(C2CNCC2)cccc1)NCc1ncc(nc1)C
• Canonical SMILES: Cc1cnc(cn1)CNC(=O)c1ccccc1C1CNCC1
• InChI: InChI=1S/C17H20N4O/c1-12-8-20-14(10-19-12)11-21-17(22)16-5-3-2-4-15(16)13-6-7-18-9-13/h2-5,8,10,13,18H,6-7,9,11H2,1H3,(H,21,22)
• InChIKey: IYRJKFKOCNCMAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-methylpyrazin-2-yl)methyl]-2-(pyrrolidin-3-yl)benzamide
• IUPAC Traditional name: N-[(5-methylpyrazin-2-yl)methyl]-2-(pyrrolidin-3-yl)benzamide
• Synonyms: N-[(5-methyl-2-pyrazinyl)methyl]-2-(3-pyrrolidinyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.972784
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.9467223
• LogD (pH = 7.4): -2.5827146
• Log P: 0.28798246
• Molar Refractivity: 85.1442 cm^3
• Polarizability: 32.649086 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.36
• LOG S: -1.67
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 4