N-methyl-N-{[2-(morpholin-4-yl)quinolin-3-yl]methyl}thian-4-amine

• ChemBase ID: 351593
• Molecular Formular: C20H27N3OS
• Molecular Mass: 357.51288
• Monoisotopic Mass: 357.1874835
• SMILES: c1(c(CN(C2CCSCC2)C)cc2c(n1)cccc2)N1CCOCC1
• Canonical SMILES: CN(C1CCSCC1)Cc1cc2ccccc2nc1N1CCOCC1
• InChI: InChI=1S/C20H27N3OS/c1-22(18-6-12-25-13-7-18)15-17-14-16-4-2-3-5-19(16)21-20(17)23-8-10-24-11-9-23/h2-5,14,18H,6-13,15H2,1H3
• InChIKey: XPJZZTVBOTVNCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{[2-(morpholin-4-yl)quinolin-3-yl]methyl}thian-4-amine
• IUPAC Traditional name: N-methyl-N-{[2-(morpholin-4-yl)quinolin-3-yl]methyl}thian-4-amine
• Synonyms: N-methyl-N-[(2-morpholin-4-ylquinolin-3-yl)methyl]tetrahydro-2H-thiopyran-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.24907309
• LogD (pH = 7.4): 1.8874944
• Log P: 3.4089584
• Molar Refractivity: 106.7917 cm^3
• Polarizability: 42.187244 Å^3
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.5
• LOG S: -2.08
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 4