N-(2-{[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino}ethyl)acetamide

• ChemBase ID: 602369
• Molecular Formular: C12H21N5O
• Molecular Mass: 251.32804
• Monoisotopic Mass: 251.17461032
• SMILES: n1c(nc(c(c1NCCNC(=O)C)C)C)N(C)C
• Canonical SMILES: CC(=O)NCCNc1nc(nc(c1C)C)N(C)C
• InChI: InChI=1S/C12H21N5O/c1-8-9(2)15-12(17(4)5)16-11(8)14-7-6-13-10(3)18/h6-7H2,1-5H3,(H,13,18)(H,14,15,16)
• InChIKey: SQGGWWBIJUHAFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino}ethyl)acetamide
• IUPAC Traditional name: N-(2-{[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino}ethyl)acetamide
• Synonyms: N-(2-{[2-(dimethylamino)-5,6-dimethyl-4-pyrimidinyl]amino}ethyl)acetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.36
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 2
• Log P: 1.55

JChem

• Molar Refractivity: 74.6305 cm^3
• Polarizability: 26.61758 Å^3
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.599528
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1357056
• LogD (pH = 7.4): 0.17756121
• Log P: 0.5704554