3-({cyclopropyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)-7-methyl-1,2-dihydroquinolin-2-one

• ChemBase ID: 340095
• Molecular Formular: C19H22N4O
• Molecular Mass: 322.40418
• Monoisotopic Mass: 322.17936134
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)C)CN(C1CC1)Cc1n(ccn1)C
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(=O)c(c2)CN(C1CC1)Cc1nccn1C
• InChI: InChI=1S/C19H22N4O/c1-13-3-4-14-10-15(19(24)21-17(14)9-13)11-23(16-5-6-16)12-18-20-7-8-22(18)2/h3-4,7-10,16H,5-6,11-12H2,1-2H3,(H,21,24)
• InChIKey: ZPYVLQDRIMDOLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({cyclopropyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)-7-methyl-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-({cyclopropyl[(1-methylimidazol-2-yl)methyl]amino}methyl)-7-methyl-1H-quinolin-2-one
• Synonyms: 3-({cyclopropyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)-7-methylquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.559287
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2249341
• LogD (pH = 7.4): 2.2312243
• Log P: 2.3024998
• Molar Refractivity: 97.1813 cm^3
• Polarizability: 36.088654 Å^3
• Polar Surface Area: 50.16 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: 2.38
• LOG S: -3.58
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 5