3-({methyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-2-one

• ChemBase ID: 866287
• Molecular Formular: C19H22N4O
• Molecular Mass: 322.40418
• Monoisotopic Mass: 322.17936134
• SMILES: c1(c(=O)[nH]c2c(c1)cc1c(c2)CCC1)CN(Cc1n(ccn1)C)C
• Canonical SMILES: CN(Cc1nccn1C)Cc1cc2cc3CCCc3cc2[nH]c1=O
• InChI: InChI=1S/C19H22N4O/c1-22(12-18-20-6-7-23(18)2)11-16-9-15-8-13-4-3-5-14(13)10-17(15)21-19(16)24/h6-10H,3-5,11-12H2,1-2H3,(H,21,24)
• InChIKey: JVWYOVWHHXDUOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({methyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-2-one
• IUPAC Traditional name: 3-({methyl[(1-methylimidazol-2-yl)methyl]amino}methyl)-1H,6H,7H,8H-cyclopenta[g]quinolin-2-one
• Synonyms: 3-({methyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)-1,6,7,8-tetrahydro-2H-cyclopenta[g]quinolin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.82549
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2896729
• LogD (pH = 7.4): 2.2656882
• Log P: 2.3311994
• Molar Refractivity: 97.8101 cm^3
• Polarizability: 36.008434 Å^3
• Polar Surface Area: 50.16 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: 2.68
• LOG S: -3.84
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 4