methyl({[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl})(quinolin-2-ylmethyl)amine

• ChemBase ID: 489625
• Molecular Formular: C18H21N3S
• Molecular Mass: 311.44444
• Monoisotopic Mass: 311.14561869
• SMILES: n1c(scc1CN(Cc1nc2c(cc1)cccc2)C)C(C)C
• Canonical SMILES: CN(Cc1csc(n1)C(C)C)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C18H21N3S/c1-13(2)18-20-16(12-22-18)11-21(3)10-15-9-8-14-6-4-5-7-17(14)19-15/h4-9,12-13H,10-11H2,1-3H3
• InChIKey: UPFHUGSUTKFBRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl})(quinolin-2-ylmethyl)amine
• IUPAC Traditional name: [(2-isopropyl-1,3-thiazol-4-yl)methyl](methyl)(quinolin-2-ylmethyl)amine
• Synonyms: 1-(2-isopropyl-1,3-thiazol-4-yl)-N-methyl-N-(quinolin-2-ylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5478144
• LogD (pH = 7.4): 3.9756932
• Log P: 3.9850938
• Molar Refractivity: 90.9407 cm^3
• Polarizability: 36.840054 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.4
• LOG S: -3.37
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 5