{[5,8-dimethoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}[3-(1H-imidazol-1-yl)propyl]amine

• ChemBase ID: 580040
• Molecular Formular: C22H29N5O2
• Molecular Mass: 395.49796
• Monoisotopic Mass: 395.23212519
• SMILES: c1(nc2c(cc1CNCCCn1cncc1)c(ccc2OC)OC)N1CCCC1
• Canonical SMILES: COc1ccc(c2c1cc(CNCCCn1cncc1)c(n2)N1CCCC1)OC
• InChI: InChI=1S/C22H29N5O2/c1-28-19-6-7-20(29-2)21-18(19)14-17(22(25-21)27-11-3-4-12-27)15-23-8-5-10-26-13-9-24-16-26/h6-7,9,13-14,16,23H,3-5,8,10-12,15H2,1-2H3
• InChIKey: INMNFSSTDAEGQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[5,8-dimethoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}[3-(1H-imidazol-1-yl)propyl]amine
• IUPAC Traditional name: {[5,8-dimethoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}[3-(imidazol-1-yl)propyl]amine
• Synonyms: N-{[5,8-dimethoxy-2-(1-pyrrolidinyl)-3-quinolinyl]methyl}-3-(1H-imidazol-1-yl)-1-propanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.1947346
• LogD (pH = 7.4): 0.59608865
• Log P: 2.4490924
• Molar Refractivity: 115.2427 cm^3
• Polarizability: 44.977295 Å^3
• Polar Surface Area: 64.44 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.96
• LOG S: -4.38
• Polar Surface Area: 64.44 Å^2
• Rotatable Bonds: 7