methyl({[8-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl})[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]amine

• ChemBase ID: 463405
• Molecular Formular: C22H25N5S
• Molecular Mass: 391.5324
• Monoisotopic Mass: 391.18306683
• SMILES: c1(n(cnn1)CCC)CN(Cc1c(nc2c(c1)cccc2C)c1sccc1)C
• Canonical SMILES: CCCn1cnnc1CN(Cc1cc2cccc(c2nc1c1cccs1)C)C
• InChI: InChI=1S/C22H25N5S/c1-4-10-27-15-23-25-20(27)14-26(3)13-18-12-17-8-5-7-16(2)21(17)24-22(18)19-9-6-11-28-19/h5-9,11-12,15H,4,10,13-14H2,1-3H3
• InChIKey: WAPNANJWDJKVQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[8-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl})[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]amine
• IUPAC Traditional name: methyl({[8-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl})[(4-propyl-1,2,4-triazol-3-yl)methyl]amine
• Synonyms: N-methyl-1-[8-methyl-2-(2-thienyl)-3-quinolinyl]-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0012681
• LogD (pH = 7.4): 4.1401024
• Log P: 4.2176666
• Molar Refractivity: 116.4972 cm^3
• Polarizability: 46.399273 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.49
• LOG S: -4.88
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 7