1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-(methylsulfanyl)butan-1-one

• ChemBase ID: 227439
• Molecular Formular: C22H30N4O3S
• Molecular Mass: 430.5636
• Monoisotopic Mass: 430.20386184
• SMILES: N1(C(=O)C(Nc2nc(cc(n2)C)C)CCSC)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: CSCCC(C(=O)N1CCc2c(C1)cc(c(c2)OC)OC)Nc1nc(C)cc(n1)C
• InChI: InChI=1S/C22H30N4O3S/c1-14-10-15(2)24-22(23-14)25-18(7-9-30-5)21(27)26-8-6-16-11-19(28-3)20(29-4)12-17(16)13-26/h10-12,18H,6-9,13H2,1-5H3,(H,23,24,25)
• InChIKey: GJLFIHKULVCHAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-(methylsulfanyl)butan-1-one
• IUPAC Traditional name: 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-(methylsulfanyl)butan-1-one

Database IDs

• PubChem SID: 164283349
• PubChem CID: 71754568

CALCULATED PROPERTIES

• Acid pKa: 12.409198
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.1166193
• LogD (pH = 7.4): 2.2496362
• Log P: 2.2516444
• Molar Refractivity: 122.1765 cm^3
• Polarizability: 46.112946 Å^3
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds