3-[4-(6-ethylpyrimidin-4-yl)piperazine-1-carbonyl]piperidine-1-carboxamide

• ChemBase ID: 620932
• Molecular Formular: C17H26N6O2
• Molecular Mass: 346.42734
• Monoisotopic Mass: 346.2117241
• SMILES: C(=O)(C1CN(C(=O)N)CCC1)N1CCN(c2cc(ncn2)CC)CC1
• Canonical SMILES: CCc1ncnc(c1)N1CCN(CC1)C(=O)C1CCCN(C1)C(=O)N
• InChI: InChI=1S/C17H26N6O2/c1-2-14-10-15(20-12-19-14)21-6-8-22(9-7-21)16(24)13-4-3-5-23(11-13)17(18)25/h10,12-13H,2-9,11H2,1H3,(H2,18,25)
• InChIKey: JTGJSYMESSRJHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(6-ethylpyrimidin-4-yl)piperazine-1-carbonyl]piperidine-1-carboxamide
• IUPAC Traditional name: 3-[4-(6-ethylpyrimidin-4-yl)piperazine-1-carbonyl]piperidine-1-carboxamide
• Synonyms: 3-{[4-(6-ethyl-4-pyrimidinyl)-1-piperazinyl]carbonyl}-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.722799
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.25687113
• LogD (pH = 7.4): 0.18397108
• Log P: 0.19403887
• Molar Refractivity: 95.5243 cm^3
• Polarizability: 35.681698 Å^3
• Polar Surface Area: 95.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.02
• LOG S: -2.17
• Polar Surface Area: 95.66 Å^2
• Rotatable Bonds: 3