5-methyl-N-{2-[1-(pyridin-4-ylmethyl)piperidin-3-yl]ethyl}pyrazine-2-carboxamide

• ChemBase ID: 434212
• Molecular Formular: C19H25N5O
• Molecular Mass: 339.4347
• Monoisotopic Mass: 339.20591045
• SMILES: c1(ncc(nc1)C)C(=O)NCCC1CN(Cc2ccncc2)CCC1
• Canonical SMILES: Cc1cnc(cn1)C(=O)NCCC1CCCN(C1)Cc1ccncc1
• InChI: InChI=1S/C19H25N5O/c1-15-11-23-18(12-22-15)19(25)21-9-6-16-3-2-10-24(13-16)14-17-4-7-20-8-5-17/h4-5,7-8,11-12,16H,2-3,6,9-10,13-14H2,1H3,(H,21,25)
• InChIKey: KCEPIVORVNPDLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-N-{2-[1-(pyridin-4-ylmethyl)piperidin-3-yl]ethyl}pyrazine-2-carboxamide
• IUPAC Traditional name: 5-methyl-N-{2-[1-(pyridin-4-ylmethyl)piperidin-3-yl]ethyl}pyrazine-2-carboxamide
• Synonyms: 5-methyl-N-{2-[1-(pyridin-4-ylmethyl)piperidin-3-yl]ethyl}pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.874867
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.5370665
• LogD (pH = 7.4): -0.8690033
• Log P: 0.56821406
• Molar Refractivity: 97.2646 cm^3
• Polarizability: 37.363247 Å^3
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.04
• LOG S: -1.26
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 6