2-({cyclopropyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)-4-hydroxyquinoline-6-carboxamide

• ChemBase ID: 371639
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: c1(n(ccn1)C)CN(C1CC1)Cc1nc2c(cc(C(=O)N)cc2)c(c1)O
• Canonical SMILES: NC(=O)c1ccc2c(c1)c(O)cc(n2)CN(C1CC1)Cc1nccn1C
• InChI: InChI=1S/C19H21N5O2/c1-23-7-6-21-18(23)11-24(14-3-4-14)10-13-9-17(25)15-8-12(19(20)26)2-5-16(15)22-13/h2,5-9,14H,3-4,10-11H2,1H3,(H2,20,26)(H,22,25)
• InChIKey: BZHRSFSUNMPASO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({cyclopropyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)-4-hydroxyquinoline-6-carboxamide
• IUPAC Traditional name: 2-({cyclopropyl[(1-methylimidazol-2-yl)methyl]amino}methyl)-4-hydroxyquinoline-6-carboxamide
• Synonyms: 2-({cyclopropyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)-4-hydroxyquinoline-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.59583
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.45824683
• LogD (pH = 7.4): 1.0426569
• Log P: 1.0692543
• Molar Refractivity: 98.0614 cm^3
• Polarizability: 38.54598 Å^3
• Polar Surface Area: 97.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.11
• LOG S: -2.71
• Polar Surface Area: 97.27 Å^2
• Rotatable Bonds: 6