2-{4-[2-(ethylamino)pyrimidine-5-carbonyl]piperazin-1-yl}-N-(propan-2-yl)acetamide

• ChemBase ID: 666807
• Molecular Formular: C16H26N6O2
• Molecular Mass: 334.41664
• Monoisotopic Mass: 334.2117241
• SMILES: C(=O)(N1CCN(CC(=O)NC(C)C)CC1)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCN(CC1)CC(=O)NC(C)C
• InChI: InChI=1S/C16H26N6O2/c1-4-17-16-18-9-13(10-19-16)15(24)22-7-5-21(6-8-22)11-14(23)20-12(2)3/h9-10,12H,4-8,11H2,1-3H3,(H,20,23)(H,17,18,19)
• InChIKey: MRCZQPUPRFYEMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[2-(ethylamino)pyrimidine-5-carbonyl]piperazin-1-yl}-N-(propan-2-yl)acetamide
• IUPAC Traditional name: 2-{4-[2-(ethylamino)pyrimidine-5-carbonyl]piperazin-1-yl}-N-isopropylacetamide
• Synonyms: 2-(4-{[2-(ethylamino)-5-pyrimidinyl]carbonyl}-1-piperazinyl)-N-isopropylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.817517
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.8770943
• LogD (pH = 7.4): -0.6328806
• Log P: -0.6286807
• Molar Refractivity: 94.5035 cm^3
• Polarizability: 34.816216 Å^3
• Polar Surface Area: 90.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.52
• LOG S: -2.5
• Polar Surface Area: 90.46 Å^2
• Rotatable Bonds: 6