1-(cyclohexylmethyl)-3-({[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-6,7-dimethoxy-1,2-dihydroquinolin-2-one

• ChemBase ID: 685303
• Molecular Formular: C25H34N4O3
• Molecular Mass: 438.56246
• Monoisotopic Mass: 438.26309097
• SMILES: n1(c(=O)c(cc2c1cc(c(c2)OC)OC)CNCc1c(nn(c1)C)C)CC1CCCCC1
• Canonical SMILES: COc1cc2cc(CNCc3cn(nc3C)C)c(=O)n(c2cc1OC)CC1CCCCC1
• InChI: InChI=1S/C25H34N4O3/c1-17-21(16-28(2)27-17)14-26-13-20-10-19-11-23(31-3)24(32-4)12-22(19)29(25(20)30)15-18-8-6-5-7-9-18/h10-12,16,18,26H,5-9,13-15H2,1-4H3
• InChIKey: USVXZMAEWDAJAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclohexylmethyl)-3-({[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-6,7-dimethoxy-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 1-(cyclohexylmethyl)-3-({[(1,3-dimethylpyrazol-4-yl)methyl]amino}methyl)-6,7-dimethoxyquinolin-2-one
• Synonyms: 1-(cyclohexylmethyl)-3-({[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-6,7-dimethoxy-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.65037817
• LogD (pH = 7.4): 2.374081
• Log P: 2.9843304
• Molar Refractivity: 137.7379 cm^3
• Polarizability: 48.47863 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.56
• LOG S: -4.55
• Polar Surface Area: 70.31 Å^2
• Rotatable Bonds: 6