N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-2,7,8-trimethylquinoline-4-carboxamide

• ChemBase ID: 839077
• Molecular Formular: C21H24N4O
• Molecular Mass: 348.44146
• Monoisotopic Mass: 348.19501141
• SMILES: c12c(c(C(=O)NCC3(CC3)Cn3cncc3)cc(n1)C)ccc(c2C)C
• Canonical SMILES: Cc1cc(C(=O)NCC2(CC2)Cn2cncc2)c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C21H24N4O/c1-14-4-5-17-18(10-15(2)24-19(17)16(14)3)20(26)23-11-21(6-7-21)12-25-9-8-22-13-25/h4-5,8-10,13H,6-7,11-12H2,1-3H3,(H,23,26)
• InChIKey: JUGKOOQYNXBCBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-2,7,8-trimethylquinoline-4-carboxamide
• IUPAC Traditional name: N-{[1-(imidazol-1-ylmethyl)cyclopropyl]methyl}-2,7,8-trimethylquinoline-4-carboxamide
• Synonyms: N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-2,7,8-trimethyl-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.317732
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2957382
• LogD (pH = 7.4): 2.7700453
• Log P: 2.8382657
• Molar Refractivity: 102.3913 cm^3
• Polarizability: 39.969242 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.58
• LOG S: -3.94
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5