2-(4-{[2-(dimethylamino)pyrimidin-5-yl]methyl}piperazin-1-yl)-N-ethylacetamide

• ChemBase ID: 793559
• Molecular Formular: C15H26N6O
• Molecular Mass: 306.40654
• Monoisotopic Mass: 306.21680948
• SMILES: c1(ncc(CN2CCN(CC(=O)NCC)CC2)cn1)N(C)C
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)Cc1cnc(nc1)N(C)C
• InChI: InChI=1S/C15H26N6O/c1-4-16-14(22)12-21-7-5-20(6-8-21)11-13-9-17-15(18-10-13)19(2)3/h9-10H,4-8,11-12H2,1-3H3,(H,16,22)
• InChIKey: UZNPNYQHIBLMCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[2-(dimethylamino)pyrimidin-5-yl]methyl}piperazin-1-yl)-N-ethylacetamide
• IUPAC Traditional name: 2-(4-{[2-(dimethylamino)pyrimidin-5-yl]methyl}piperazin-1-yl)-N-ethylacetamide
• Synonyms: 2-(4-{[2-(dimethylamino)pyrimidin-5-yl]methyl}piperazin-1-yl)-N-ethylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.36105
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.449637
• LogD (pH = 7.4): -0.22231904
• Log P: -0.1233936
• Molar Refractivity: 89.2418 cm^3
• Polarizability: 33.468918 Å^3
• Polar Surface Area: 64.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.03
• LOG S: -2.77
• Polar Surface Area: 64.6 Å^2
• Rotatable Bonds: 6