4-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase ID: 393639
• Molecular Formular: C20H22N4OS
• Molecular Mass: 366.47988
• Monoisotopic Mass: 366.15143234
• SMILES: c12c(ncn(c1=O)CC1N(Cc3c(C1)cccc3)C)sc1c2CCNC1
• Canonical SMILES: CN1Cc2ccccc2CC1Cn1cnc2c(c1=O)c1CCNCc1s2
• InChI: InChI=1S/C20H22N4OS/c1-23-10-14-5-3-2-4-13(14)8-15(23)11-24-12-22-19-18(20(24)25)16-6-7-21-9-17(16)26-19/h2-5,12,15,21H,6-11H2,1H3
• InChIKey: YKJVZWLKFXHRIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9968879
• LogD (pH = 7.4): 1.3008308
• Log P: 2.4683058
• Molar Refractivity: 106.015 cm^3
• Polarizability: 39.49109 Å^3
• Polar Surface Area: 47.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.79
• LOG S: -3.4
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 2