5,6,7-trimethoxy-N,N-dimethyl-3-{[(propan-2-yl)amino]methyl}quinolin-2-amine

• ChemBase ID: 622565
• Molecular Formular: C18H27N3O3
• Molecular Mass: 333.42528
• Monoisotopic Mass: 333.20524174
• SMILES: n1c(c(cc2c1cc(c(c2OC)OC)OC)CNC(C)C)N(C)C
• Canonical SMILES: COc1c(OC)c(OC)cc2c1cc(CNC(C)C)c(n2)N(C)C
• InChI: InChI=1S/C18H27N3O3/c1-11(2)19-10-12-8-13-14(20-18(12)21(3)4)9-15(22-5)17(24-7)16(13)23-6/h8-9,11,19H,10H2,1-7H3
• InChIKey: YUKXFRHPUJLJQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6,7-trimethoxy-N,N-dimethyl-3-{[(propan-2-yl)amino]methyl}quinolin-2-amine
• IUPAC Traditional name: 3-[(isopropylamino)methyl]-5,6,7-trimethoxy-N,N-dimethylquinolin-2-amine
• Synonyms: 3-[(isopropylamino)methyl]-5,6,7-trimethoxy-N,N-dimethyl-2-quinolinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.6186072
• LogD (pH = 7.4): 0.82968485
• Log P: 2.6921198
• Molar Refractivity: 96.5264 cm^3
• Polarizability: 38.205944 Å^3
• Polar Surface Area: 55.85 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.49
• LOG S: -3.2
• Polar Surface Area: 55.85 Å^2
• Rotatable Bonds: 2