4-amino-2-{4-[2-(benzyloxy)ethyl]piperazin-1-yl}pyrimidine-5-carbonitrile

• ChemBase ID: 475690
• Molecular Formular: C18H22N6O
• Molecular Mass: 338.40688
• Monoisotopic Mass: 338.18550935
• SMILES: n1c(N2CCN(CC2)CCOCc2ccccc2)ncc(c1N)C#N
• Canonical SMILES: N#Cc1cnc(nc1N)N1CCN(CC1)CCOCc1ccccc1
• InChI: InChI=1S/C18H22N6O/c19-12-16-13-21-18(22-17(16)20)24-8-6-23(7-9-24)10-11-25-14-15-4-2-1-3-5-15/h1-5,13H,6-11,14H2,(H2,20,21,22)
• InChIKey: WFMMJYCRRYQYAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-{4-[2-(benzyloxy)ethyl]piperazin-1-yl}pyrimidine-5-carbonitrile
• IUPAC Traditional name: 4-amino-2-{4-[2-(benzyloxy)ethyl]piperazin-1-yl}pyrimidine-5-carbonitrile
• Synonyms: 4-amino-2-{4-[2-(benzyloxy)ethyl]piperazin-1-yl}pyrimidine-5-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.592726
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.4470754
• LogD (pH = 7.4): 1.8293537
• Log P: 1.9828103
• Molar Refractivity: 99.5386 cm^3
• Polarizability: 36.62177 Å^3
• Polar Surface Area: 91.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.23
• LOG S: -1.98
• Polar Surface Area: 91.3 Å^2
• Rotatable Bonds: 6