2-[5-(isoquinolin-5-yl)-4-phenyl-1H-imidazol-1-yl]-N-methylbutanamide

• ChemBase ID: 655575
• Molecular Formular: C23H22N4O
• Molecular Mass: 370.44698
• Monoisotopic Mass: 370.17936134
• SMILES: n1(c(c(nc1)c1ccccc1)c1c2c(cncc2)ccc1)C(C(=O)NC)CC
• Canonical SMILES: CCC(n1cnc(c1c1cccc2c1ccnc2)c1ccccc1)C(=O)NC
• InChI: InChI=1S/C23H22N4O/c1-3-20(23(28)24-2)27-15-26-21(16-8-5-4-6-9-16)22(27)19-11-7-10-17-14-25-13-12-18(17)19/h4-15,20H,3H2,1-2H3,(H,24,28)
• InChIKey: GKTNSXNMRYHHLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(isoquinolin-5-yl)-4-phenyl-1H-imidazol-1-yl]-N-methylbutanamide
• IUPAC Traditional name: 2-[5-(isoquinolin-5-yl)-4-phenylimidazol-1-yl]-N-methylbutanamide
• Synonyms: 2-(5-isoquinolin-5-yl-4-phenyl-1H-imidazol-1-yl)-N-methylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.732965
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1843834
• LogD (pH = 7.4): 3.432559
• Log P: 3.4365618
• Molar Refractivity: 109.8021 cm^3
• Polarizability: 46.242653 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.51
• LOG S: -5.75
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5