N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-2,3,6-trimethylquinoline-4-carboxamide

• ChemBase ID: 651025
• Molecular Formular: C21H24N4O
• Molecular Mass: 348.44146
• Monoisotopic Mass: 348.19501141
• SMILES: c1(c2c(nc(c1C)C)ccc(c2)C)C(=O)NCC1(CC1)Cn1cncc1
• Canonical SMILES: Cc1ccc2c(c1)c(C(=O)NCC1(CC1)Cn1cncc1)c(c(n2)C)C
• InChI: InChI=1S/C21H24N4O/c1-14-4-5-18-17(10-14)19(15(2)16(3)24-18)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: SAYIIRYQHUQDJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-2,3,6-trimethylquinoline-4-carboxamide
• IUPAC Traditional name: N-{[1-(imidazol-1-ylmethyl)cyclopropyl]methyl}-2,3,6-trimethylquinoline-4-carboxamide
• Synonyms: N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-2,3,6-trimethyl-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.517411
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2926483
• LogD (pH = 7.4): 2.7700052
• Log P: 2.8382657
• Molar Refractivity: 102.3913 cm^3
• Polarizability: 39.96869 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