2-{4-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]piperazin-1-yl}-N,N-dimethylacetamide

• ChemBase ID: 699230
• Molecular Formular: C16H28N6O
• Molecular Mass: 320.43312
• Monoisotopic Mass: 320.23245955
• SMILES: n1c(c(c(nc1N(C)C)C)C)N1CCN(CC(=O)N(C)C)CC1
• Canonical SMILES: CN(C(=O)CN1CCN(CC1)c1nc(nc(c1C)C)N(C)C)C
• InChI: InChI=1S/C16H28N6O/c1-12-13(2)17-16(20(5)6)18-15(12)22-9-7-21(8-10-22)11-14(23)19(3)4/h7-11H2,1-6H3
• InChIKey: BHXVBMFIXAUGTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]piperazin-1-yl}-N,N-dimethylacetamide
• IUPAC Traditional name: 2-{4-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]piperazin-1-yl}-N,N-dimethylacetamide
• Synonyms: 2-{4-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]piperazin-1-yl}-N,N-dimethylacetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.1886127
• LogD (pH = 7.4): 0.8049832
• Log P: 1.1493707
• Molar Refractivity: 95.222 cm^3
• Polarizability: 34.771942 Å^3
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.37
• LOG S: -2.71
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 4