1-(5-methylpyrazine-2-carbonyl)-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide

• ChemBase ID: 607785
• Molecular Formular: C17H20N6O2
• Molecular Mass: 340.3797
• Monoisotopic Mass: 340.16477391
• SMILES: N1(C(=O)c2ncc(nc2)C)C(C(=O)NCc2ccncc2)CNCC1
• Canonical SMILES: O=C(C1CNCCN1C(=O)c1cnc(cn1)C)NCc1ccncc1
• InChI: InChI=1S/C17H20N6O2/c1-12-8-21-14(10-20-12)17(25)23-7-6-19-11-15(23)16(24)22-9-13-2-4-18-5-3-13/h2-5,8,10,15,19H,6-7,9,11H2,1H3,(H,22,24)
• InChIKey: QWFVZCGOHNFNSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-methylpyrazine-2-carbonyl)-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide
• IUPAC Traditional name: 1-(5-methylpyrazine-2-carbonyl)-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide
• Synonyms: 1-[(5-methyl-2-pyrazinyl)carbonyl]-N-(4-pyridinylmethyl)-2-piperazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.44826
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.2508101
• LogD (pH = 7.4): -1.7372899
• Log P: -1.5693407
• Molar Refractivity: 90.5954 cm^3
• Polarizability: 34.92415 Å^3
• Polar Surface Area: 100.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.95
• LOG S: -0.03
• Polar Surface Area: 100.11 Å^2
• Rotatable Bonds: 4