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

• ChemBase ID: 623962
• Molecular Formular: C21H24N4OS
• Molecular Mass: 380.50646
• Monoisotopic Mass: 380.16708241
• SMILES: c12c(ncn(c1=O)C(CN1Cc3c(CC1)cccc3)C)sc1c2CCNC1
• Canonical SMILES: CC(n1cnc2c(c1=O)c1CCNCc1s2)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H24N4OS/c1-14(11-24-9-7-15-4-2-3-5-16(15)12-24)25-13-23-20-19(21(25)26)17-6-8-22-10-18(17)27-20/h2-5,13-14,22H,6-12H2,1H3
• InChIKey: YIXSSVVSYPCDED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]-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-[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• Synonyms: 3-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-1-methylethyl]-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): -1.9887518
• LogD (pH = 7.4): 1.4461259
• Log P: 2.8251138
• Molar Refractivity: 110.7636 cm^3
• Polarizability: 41.2559 Å^3
• Polar Surface Area: 47.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.11
• LOG S: -3.77
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 3