6-(methylsulfanyl)-2-[2-(morpholin-4-yl)pyrimidine-5-carbonyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 696047
• Molecular Formular: C19H22N4O2S
• Molecular Mass: 370.46858
• Monoisotopic Mass: 370.14634696
• SMILES: N1(C(=O)c2cnc(nc2)N2CCOCC2)Cc2c(cc(SC)cc2)CC1
• Canonical SMILES: CSc1ccc2c(c1)CCN(C2)C(=O)c1cnc(nc1)N1CCOCC1
• InChI: InChI=1S/C19H22N4O2S/c1-26-17-3-2-15-13-23(5-4-14(15)10-17)18(24)16-11-20-19(21-12-16)22-6-8-25-9-7-22/h2-3,10-12H,4-9,13H2,1H3
• InChIKey: UVFPVUPUQDPBTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(methylsulfanyl)-2-[2-(morpholin-4-yl)pyrimidine-5-carbonyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 6-(methylsulfanyl)-2-[2-(morpholin-4-yl)pyrimidine-5-carbonyl]-3,4-dihydro-1H-isoquinoline
• Synonyms: 6-(methylthio)-2-[(2-morpholin-4-ylpyrimidin-5-yl)carbonyl]-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.3085864
• LogD (pH = 7.4): 2.3086355
• Log P: 2.3086362
• Molar Refractivity: 105.7243 cm^3
• Polarizability: 39.12231 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.66
• LOG S: -3.32
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 3