N-[4-(butan-2-yl)phenyl]-2-{[(5-methylpyrazin-2-yl)methyl]amino}acetamide

• ChemBase ID: 383635
• Molecular Formular: C18H24N4O
• Molecular Mass: 312.40936
• Monoisotopic Mass: 312.19501141
• SMILES: n1c(cnc(c1)C)CNCC(=O)Nc1ccc(cc1)C(CC)C
• Canonical SMILES: CCC(c1ccc(cc1)NC(=O)CNCc1cnc(cn1)C)C
• InChI: InChI=1S/C18H24N4O/c1-4-13(2)15-5-7-16(8-6-15)22-18(23)12-19-10-17-11-20-14(3)9-21-17/h5-9,11,13,19H,4,10,12H2,1-3H3,(H,22,23)
• InChIKey: NEVXUNNKHAORCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(butan-2-yl)phenyl]-2-{[(5-methylpyrazin-2-yl)methyl]amino}acetamide
• IUPAC Traditional name: 2-{[(5-methylpyrazin-2-yl)methyl]amino}-N-[4-(sec-butyl)phenyl]acetamide
• Synonyms: N-(4-sec-butylphenyl)-2-{[(5-methylpyrazin-2-yl)methyl]amino}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.751464
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6584936
• LogD (pH = 7.4): 1.826518
• Log P: 1.9109548
• Molar Refractivity: 92.2152 cm^3
• Polarizability: 35.429424 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.47
• LOG S: -3.59
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 7