5-ethyl-4-[6-(methylsulfanyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]pyrimidin-2-amine

• ChemBase ID: 413991
• Molecular Formular: C16H20N4S
• Molecular Mass: 300.4218
• Monoisotopic Mass: 300.14086766
• SMILES: c1(nc(ncc1CC)N)N1Cc2c(cc(SC)cc2)CC1
• Canonical SMILES: CCc1cnc(nc1N1CCc2c(C1)ccc(c2)SC)N
• InChI: InChI=1S/C16H20N4S/c1-3-11-9-18-16(17)19-15(11)20-7-6-12-8-14(21-2)5-4-13(12)10-20/h4-5,8-9H,3,6-7,10H2,1-2H3,(H2,17,18,19)
• InChIKey: BQSXWUHORKJUKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-4-[6-(methylsulfanyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]pyrimidin-2-amine
• IUPAC Traditional name: 5-ethyl-4-[6-(methylsulfanyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-2-amine
• Synonyms: 5-ethyl-4-[6-(methylthio)-3,4-dihydroisoquinolin-2(1H)-yl]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.556164
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7501063
• LogD (pH = 7.4): 3.810673
• Log P: 3.9526658
• Molar Refractivity: 92.4341 cm^3
• Polarizability: 33.611496 Å^3
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.57
• LOG S: -4.41
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 3