ethyl 2-[4-(4-amino-5-cyanopyrimidin-2-yl)piperazin-1-yl]acetate

• ChemBase ID: 415842
• Molecular Formular: C13H18N6O2
• Molecular Mass: 290.32102
• Monoisotopic Mass: 290.14912385
• SMILES: n1c(N2CCN(CC(=O)OCC)CC2)ncc(c1N)C#N
• Canonical SMILES: CCOC(=O)CN1CCN(CC1)c1ncc(c(n1)N)C#N
• InChI: InChI=1S/C13H18N6O2/c1-2-21-11(20)9-18-3-5-19(6-4-18)13-16-8-10(7-14)12(15)17-13/h8H,2-6,9H2,1H3,(H2,15,16,17)
• InChIKey: ZKWOONBBIVJKON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[4-(4-amino-5-cyanopyrimidin-2-yl)piperazin-1-yl]acetate
• IUPAC Traditional name: ethyl 2-[4-(4-amino-5-cyanopyrimidin-2-yl)piperazin-1-yl]acetate
• Synonyms: ethyl [4-(4-amino-5-cyanopyrimidin-2-yl)piperazin-1-yl]acetate

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 18.592726
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.1709748
• LogD (pH = 7.4): 0.28434476
• Log P: 0.285998
• Molar Refractivity: 79.4848 cm^3
• Polarizability: 29.00856 Å^3
• Polar Surface Area: 108.37 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 1
• Log P: -0.01
• LOG S: -0.57
• Polar Surface Area: 108.37 Å^2