{[7-chloro-2-(thiophen-3-yl)quinolin-3-yl]methyl}(methyl)(pyrimidin-4-ylmethyl)amine

• ChemBase ID: 476330
• Molecular Formular: C20H17ClN4S
• Molecular Mass: 380.89378
• Monoisotopic Mass: 380.08624524
• SMILES: n1c(c(cc2c1cc(cc2)Cl)CN(Cc1ncncc1)C)c1cscc1
• Canonical SMILES: CN(Cc1cc2ccc(cc2nc1c1cscc1)Cl)Cc1ccncn1
• InChI: InChI=1S/C20H17ClN4S/c1-25(11-18-4-6-22-13-23-18)10-16-8-14-2-3-17(21)9-19(14)24-20(16)15-5-7-26-12-15/h2-9,12-13H,10-11H2,1H3
• InChIKey: VNOPDMVXANWHBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[7-chloro-2-(thiophen-3-yl)quinolin-3-yl]methyl}(methyl)(pyrimidin-4-ylmethyl)amine
• IUPAC Traditional name: {[7-chloro-2-(thiophen-3-yl)quinolin-3-yl]methyl}(methyl)(pyrimidin-4-ylmethyl)amine
• Synonyms: 1-[7-chloro-2-(3-thienyl)-3-quinolinyl]-N-methyl-N-(4-pyrimidinylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.724966
• LogD (pH = 7.4): 4.1809077
• Log P: 4.3722944
• Molar Refractivity: 105.9515 cm^3
• Polarizability: 43.29145 Å^3
• Polar Surface Area: 41.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.41
• LOG S: -3.88
• Polar Surface Area: 41.91 Å^2
• Rotatable Bonds: 5