5-methyl-N-{[1-(2-methylpropyl)piperidin-3-yl]methyl}pyrazine-2-carboxamide

• ChemBase ID: 364835
• Molecular Formular: C16H26N4O
• Molecular Mass: 290.40384
• Monoisotopic Mass: 290.21066147
• SMILES: c1(C(=O)NCC2CN(CC(C)C)CCC2)ncc(nc1)C
• Canonical SMILES: CC(CN1CCCC(C1)CNC(=O)c1cnc(cn1)C)C
• InChI: InChI=1S/C16H26N4O/c1-12(2)10-20-6-4-5-14(11-20)8-19-16(21)15-9-17-13(3)7-18-15/h7,9,12,14H,4-6,8,10-11H2,1-3H3,(H,19,21)
• InChIKey: IHJOIUYVLGFVMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-N-{[1-(2-methylpropyl)piperidin-3-yl]methyl}pyrazine-2-carboxamide
• IUPAC Traditional name: 5-methyl-N-{[1-(2-methylpropyl)piperidin-3-yl]methyl}pyrazine-2-carboxamide
• Synonyms: N-[(1-isobutylpiperidin-3-yl)methyl]-5-methylpyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.870576
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.521088
• LogD (pH = 7.4): -1.3821054
• Log P: 0.9027046
• Molar Refractivity: 83.8533 cm^3
• Polarizability: 32.354004 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.1
• LOG S: -3.11
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5