4-(3-hydroxy-3-methylbutyl)-N-[1-(pyrazin-2-yl)propan-2-yl]benzamide

• ChemBase ID: 854662
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: C(=O)(NC(Cc1nccnc1)C)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: CC(Cc1nccnc1)NC(=O)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C19H25N3O2/c1-14(12-17-13-20-10-11-21-17)22-18(23)16-6-4-15(5-7-16)8-9-19(2,3)24/h4-7,10-11,13-14,24H,8-9,12H2,1-3H3,(H,22,23)
• InChIKey: YQWFECZBIVIQFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-hydroxy-3-methylbutyl)-N-[1-(pyrazin-2-yl)propan-2-yl]benzamide
• IUPAC Traditional name: 4-(3-hydroxy-3-methylbutyl)-N-[1-(pyrazin-2-yl)propan-2-yl]benzamide
• Synonyms: 4-(3-hydroxy-3-methylbutyl)-N-[1-methyl-2-(2-pyrazinyl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.032835
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7347773
• LogD (pH = 7.4): 1.7347819
• Log P: 1.7347819
• Molar Refractivity: 94.1568 cm^3
• Polarizability: 36.232117 Å^3
• Polar Surface Area: 75.11 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: 1.08
• LOG S: -2.51
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 7