N-[2-(dimethylamino)ethyl]-5-methanesulfonyl-2-methylpyrimidin-4-amine

• ChemBase ID: 406854
• Molecular Formular: C10H18N4O2S
• Molecular Mass: 258.34052
• Monoisotopic Mass: 258.11504684
• SMILES: S(=O)(=O)(c1c(nc(nc1)C)NCCN(C)C)C
• Canonical SMILES: CN(CCNc1nc(C)ncc1S(=O)(=O)C)C
• InChI: InChI=1S/C10H18N4O2S/c1-8-12-7-9(17(4,15)16)10(13-8)11-5-6-14(2)3/h7H,5-6H2,1-4H3,(H,11,12,13)
• InChIKey: OSEKCTQPUMDYPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-5-methanesulfonyl-2-methylpyrimidin-4-amine
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]-5-methanesulfonyl-2-methylpyrimidin-4-amine
• Synonyms: N,N-dimethyl-N'-[2-methyl-5-(methylsulfonyl)pyrimidin-4-yl]ethane-1,2-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.343236
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.1123066
• LogD (pH = 7.4): -0.6186225
• Log P: -0.40479296
• Molar Refractivity: 69.8767 cm^3
• Polarizability: 26.357798 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: 0.35
• LOG S: -0.23
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 5