{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}(methyl)[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]amine

• ChemBase ID: 644449
• Molecular Formular: C19H26N4S
• Molecular Mass: 342.50154
• Monoisotopic Mass: 342.18781785
• SMILES: N1(C(Cc2c(C1)cccc2)CN(Cc1cnc(nc1)SCC)C)C
• Canonical SMILES: CCSc1ncc(cn1)CN(CC1Cc2ccccc2CN1C)C
• InChI: InChI=1S/C19H26N4S/c1-4-24-19-20-10-15(11-21-19)12-22(2)14-18-9-16-7-5-6-8-17(16)13-23(18)3/h5-8,10-11,18H,4,9,12-14H2,1-3H3
• InChIKey: DYLRPTHZVIDULR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}(methyl)[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]amine
• IUPAC Traditional name: {[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}(methyl)[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]amine
• Synonyms: 1-[2-(ethylthio)pyrimidin-5-yl]-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.07211283
• LogD (pH = 7.4): 2.1769593
• Log P: 3.3939385
• Molar Refractivity: 104.3792 cm^3
• Polarizability: 40.048214 Å^3
• Polar Surface Area: 32.26 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: 3.25
• LOG S: -3.46
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 6