ethyl 4-[4-hydroxy-2-(pyridin-4-yl)pyrimidine-5-carbonyl]piperazine-1-carboxylate

• ChemBase ID: 478064
• Molecular Formular: C17H19N5O4
• Molecular Mass: 357.36386
• Monoisotopic Mass: 357.14370411
• SMILES: c1(C(=O)N2CCN(C(=O)OCC)CC2)c(nc(nc1)c1ccncc1)O
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1cnc(nc1O)c1ccncc1
• InChI: InChI=1S/C17H19N5O4/c1-2-26-17(25)22-9-7-21(8-10-22)16(24)13-11-19-14(20-15(13)23)12-3-5-18-6-4-12/h3-6,11H,2,7-10H2,1H3,(H,19,20,23)
• InChIKey: BDRAOSAALWNVNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[4-hydroxy-2-(pyridin-4-yl)pyrimidine-5-carbonyl]piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-[4-hydroxy-2-(pyridin-4-yl)pyrimidine-5-carbonyl]piperazine-1-carboxylate
• Synonyms: ethyl 4-[(4-hydroxy-2-pyridin-4-ylpyrimidin-5-yl)carbonyl]piperazine-1-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.771296
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.5059062
• LogD (pH = 7.4): 1.5073729
• Log P: 1.5075737
• Molar Refractivity: 103.8362 cm^3
• Polarizability: 35.502277 Å^3
• Polar Surface Area: 108.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.8
• LOG S: -2.43
• Polar Surface Area: 108.75 Å^2
• Rotatable Bonds: 4