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

• ChemBase ID: 559336
• Molecular Formular: C17H26N6O3
• Molecular Mass: 362.42674
• Monoisotopic Mass: 362.20663872
• SMILES: c1(ncc(C(=O)N2CCN(CC(=O)NCC)CC2)cn1)N1CCOCC1
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)C(=O)c1cnc(nc1)N1CCOCC1
• InChI: InChI=1S/C17H26N6O3/c1-2-18-15(24)13-21-3-5-22(6-4-21)16(25)14-11-19-17(20-12-14)23-7-9-26-10-8-23/h11-12H,2-10,13H2,1H3,(H,18,24)
• InChIKey: UOXLXKQVZSWMQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.01026
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.2144623
• LogD (pH = 7.4): -0.9890822
• Log P: -0.9852984
• Molar Refractivity: 98.6454 cm^3
• Polarizability: 36.658596 Å^3
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.55
• LOG S: -2.68
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 5