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

• ChemBase ID: 567610
• Molecular Formular: C22H25N5S
• Molecular Mass: 391.5324
• Monoisotopic Mass: 391.18306683
• SMILES: c1(n(cnn1)C(C)C)CN(Cc1c(nc2c(c1)cccc2C)c1sccc1)C
• Canonical SMILES: CN(Cc1nncn1C(C)C)Cc1cc2cccc(c2nc1c1cccs1)C
• InChI: InChI=1S/C22H25N5S/c1-15(2)27-14-23-25-20(27)13-26(4)12-18-11-17-8-5-7-16(3)21(17)24-22(18)19-9-6-10-28-19/h5-11,14-15H,12-13H2,1-4H3
• InChIKey: VCSFYZTWPAQSKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8991928
• LogD (pH = 7.4): 4.03483
• Log P: 4.111719
• Molar Refractivity: 116.392 cm^3
• Polarizability: 46.399086 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.31
• LOG S: -4.73
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 6