5-hydroxy-N-(1-methylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)pyrazine-2-carboxamide

• ChemBase ID: 437964
• Molecular Formular: C17H21N5O2
• Molecular Mass: 327.38094
• Monoisotopic Mass: 327.16952494
• SMILES: C(=O)(N(C1CCN(CC1)C)Cc1cnccc1)c1ncc(nc1)O
• Canonical SMILES: CN1CCC(CC1)N(C(=O)c1cnc(cn1)O)Cc1cccnc1
• InChI: InChI=1S/C17H21N5O2/c1-21-7-4-14(5-8-21)22(12-13-3-2-6-18-9-13)17(24)15-10-20-16(23)11-19-15/h2-3,6,9-11,14H,4-5,7-8,12H2,1H3,(H,20,23)
• InChIKey: FUMNOGUHGXTFFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-N-(1-methylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)pyrazine-2-carboxamide
• IUPAC Traditional name: 5-hydroxy-N-(1-methylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)pyrazine-2-carboxamide
• Synonyms: 5-hydroxy-N-(1-methyl-4-piperidinyl)-N-(3-pyridinylmethyl)-2-pyrazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.708466
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.7746022
• LogD (pH = 7.4): -0.9445349
• Log P: -0.11808281
• Molar Refractivity: 90.4452 cm^3
• Polarizability: 34.38343 Å^3
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.6
• LOG S: -1.08
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 4