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

• ChemBase ID: 704977
• Molecular Formular: C17H20N4O
• Molecular Mass: 296.3669
• Monoisotopic Mass: 296.16371128
• SMILES: C(=O)(c1cc(C2CNCC2)ccc1)NCc1ncc(nc1)C
• Canonical SMILES: Cc1cnc(cn1)CNC(=O)c1cccc(c1)C1CNCC1
• InChI: InChI=1S/C17H20N4O/c1-12-8-20-16(10-19-12)11-21-17(22)14-4-2-3-13(7-14)15-5-6-18-9-15/h2-4,7-8,10,15,18H,5-6,9,11H2,1H3,(H,21,22)
• InChIKey: QHLUXLJRDVEHRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.800526
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.9508114
• LogD (pH = 7.4): -2.7512348
• Log P: 0.28798246
• Molar Refractivity: 85.1442 cm^3
• Polarizability: 32.648052 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