1-(3,4-dimethoxyphenyl)-2-[(5-methanesulfonyl-2-methylpyrimidin-4-yl)amino]ethan-1-ol

• ChemBase ID: 743947
• Molecular Formular: C16H21N3O5S
• Molecular Mass: 367.42004
• Monoisotopic Mass: 367.12019179
• SMILES: S(=O)(=O)(c1c(nc(nc1)C)NCC(c1cc(c(cc1)OC)OC)O)C
• Canonical SMILES: COc1cc(ccc1OC)C(CNc1nc(C)ncc1S(=O)(=O)C)O
• InChI: InChI=1S/C16H21N3O5S/c1-10-17-9-15(25(4,21)22)16(19-10)18-8-12(20)11-5-6-13(23-2)14(7-11)24-3/h5-7,9,12,20H,8H2,1-4H3,(H,17,18,19)
• InChIKey: BQLCUYNUTKJTBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dimethoxyphenyl)-2-[(5-methanesulfonyl-2-methylpyrimidin-4-yl)amino]ethan-1-ol
• IUPAC Traditional name: 1-(3,4-dimethoxyphenyl)-2-[(5-methanesulfonyl-2-methylpyrimidin-4-yl)amino]ethanol
• Synonyms: 1-(3,4-dimethoxyphenyl)-2-{[2-methyl-5-(methylsulfonyl)pyrimidin-4-yl]amino}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.939678
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 0.29648677
• LogD (pH = 7.4): 0.29677388
• Log P: 0.29677767
• Molar Refractivity: 95.3591 cm^3
• Polarizability: 36.4381 Å^3
• Polar Surface Area: 110.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.21
• LOG S: -2.56
• Polar Surface Area: 110.64 Å^2
• Rotatable Bonds: 7