3-(1,2,3,4-tetrahydroisoquinolin-2-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene

• ChemBase ID: 647172
• Molecular Formular: C18H18N4S
• Molecular Mass: 322.42732
• Monoisotopic Mass: 322.1252176
• SMILES: c12c(sc3c2CCNC3)ncnc1N1Cc2c(CC1)cccc2
• Canonical SMILES: C1NCc2c(C1)c1c(s2)ncnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C18H18N4S/c1-2-4-13-10-22(8-6-12(13)3-1)17-16-14-5-7-19-9-15(14)23-18(16)21-11-20-17/h1-4,11,19H,5-10H2
• InChIKey: NDTXJVHQDBGPPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,2,3,4-tetrahydroisoquinolin-2-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraene
• IUPAC Traditional name: 3-(3,4-dihydro-1H-isoquinolin-2-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraene
• Synonyms: 4-(3,4-dihydroisoquinolin-2(1H)-yl)-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.47772834
• LogD (pH = 7.4): 1.985173
• Log P: 3.490762
• Molar Refractivity: 95.021 cm^3
• Polarizability: 35.739143 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.31
• LOG S: -3.37
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 1