2-[5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 827197
• Molecular Formular: C19H24N4O2S
• Molecular Mass: 372.48446
• Monoisotopic Mass: 372.16199703
• SMILES: c1(S(=O)(=O)C)c(nc(N2Cc3c(CC2)cccc3)nc1)C1CNCCC1
• Canonical SMILES: CS(=O)(=O)c1cnc(nc1C1CCCNC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H24N4O2S/c1-26(24,25)17-12-21-19(22-18(17)15-7-4-9-20-11-15)23-10-8-14-5-2-3-6-16(14)13-23/h2-3,5-6,12,15,20H,4,7-11,13H2,1H3
• InChIKey: FTXVZPKIMOJUNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-[5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-[5-(methylsulfonyl)-4-piperidin-3-ylpyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.604048
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.3020749
• LogD (pH = 7.4): -0.046086967
• Log P: 1.832091
• Molar Refractivity: 103.8918 cm^3
• Polarizability: 39.90262 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.07
• LOG S: -2.67
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 3