5-methanesulfonyl-2-methyl-N-[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]pyrimidin-4-amine

• ChemBase ID: 857197
• Molecular Formular: C18H24N4O2S
• Molecular Mass: 360.47376
• Monoisotopic Mass: 360.16199703
• SMILES: c1(c(S(=O)(=O)C)cnc(n1)C)NC(CN1Cc2c(CC1)cccc2)C
• Canonical SMILES: CC(Nc1nc(C)ncc1S(=O)(=O)C)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C18H24N4O2S/c1-13(11-22-9-8-15-6-4-5-7-16(15)12-22)20-18-17(25(3,23)24)10-19-14(2)21-18/h4-7,10,13H,8-9,11-12H2,1-3H3,(H,19,20,21)
• InChIKey: GLSQFLGVOPEQEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methanesulfonyl-2-methyl-N-[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]pyrimidin-4-amine
• IUPAC Traditional name: N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-5-methanesulfonyl-2-methylpyrimidin-4-amine
• Synonyms: N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-1-methylethyl]-2-methyl-5-(methylsulfonyl)pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.890009
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.0044827
• LogD (pH = 7.4): 1.7382367
• Log P: 1.7634298
• Molar Refractivity: 102.2177 cm^3
• Polarizability: 38.78847 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.74
• LOG S: -2.97
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 5