1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-4-(pyrimidin-2-yl)piperazine-2-carboxylic acid

• ChemBase ID: 352447
• Molecular Formular: C17H22N6O3
• Molecular Mass: 358.39498
• Monoisotopic Mass: 358.17533859
• SMILES: C1(N(C(=O)CCn2c(ncc2)CC)CCN(c2ncccn2)C1)C(=O)O
• Canonical SMILES: CCc1nccn1CCC(=O)N1CCN(CC1C(=O)O)c1ncccn1
• InChI: InChI=1S/C17H22N6O3/c1-2-14-18-7-9-21(14)8-4-15(24)23-11-10-22(12-13(23)16(25)26)17-19-5-3-6-20-17/h3,5-7,9,13H,2,4,8,10-12H2,1H3,(H,25,26)
• InChIKey: PHPQPGDLYYUTGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-4-(pyrimidin-2-yl)piperazine-2-carboxylic acid
• IUPAC Traditional name: 1-[3-(2-ethylimidazol-1-yl)propanoyl]-4-(pyrimidin-2-yl)piperazine-2-carboxylic acid
• Synonyms: 1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-4-pyrimidin-2-ylpiperazine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8162918
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.8716225
• LogD (pH = 7.4): -1.2576824
• Log P: -0.8701173
• Molar Refractivity: 94.3655 cm^3
• Polarizability: 35.508083 Å^3
• Polar Surface Area: 104.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.57
• LOG S: -2.3
• Polar Surface Area: 104.45 Å^2
• Rotatable Bonds: 6