[(1-ethylpyrrolidin-2-yl)methyl]({[8-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl})amine

• ChemBase ID: 827269
• Molecular Formular: C22H27N3S
• Molecular Mass: 365.53488
• Monoisotopic Mass: 365.19256888
• SMILES: n1c(c(cc2c1c(ccc2)C)CNCC1N(CCC1)CC)c1sccc1
• Canonical SMILES: CCN1CCCC1CNCc1cc2cccc(c2nc1c1cccs1)C
• InChI: InChI=1S/C22H27N3S/c1-3-25-11-5-9-19(25)15-23-14-18-13-17-8-4-7-16(2)21(17)24-22(18)20-10-6-12-26-20/h4,6-8,10,12-13,19,23H,3,5,9,11,14-15H2,1-2H3
• InChIKey: HAZKGOKWKUMRIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-ethylpyrrolidin-2-yl)methyl]({[8-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl})amine
• IUPAC Traditional name: [(1-ethylpyrrolidin-2-yl)methyl]({[8-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl})amine
• Synonyms: 1-(1-ethyl-2-pyrrolidinyl)-N-{[8-methyl-2-(2-thienyl)-3-quinolinyl]methyl}methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.031543497
• LogD (pH = 7.4): 2.3222804
• Log P: 4.8539114
• Molar Refractivity: 109.9015 cm^3
• Polarizability: 45.514137 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 5.14
• LOG S: -3.5
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 5