4-amino-2-(2H-1,3-benzodioxol-5-yl)pyrimidine-5-carbonitrile

• ChemBase ID: 483223
• Molecular Formular: C12H8N4O2
• Molecular Mass: 240.21752
• Monoisotopic Mass: 240.06472552
• SMILES: n1c(ncc(c1N)C#N)c1cc2c(OCO2)cc1
• Canonical SMILES: N#Cc1cnc(nc1N)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C12H8N4O2/c13-4-8-5-15-12(16-11(8)14)7-1-2-9-10(3-7)18-6-17-9/h1-3,5H,6H2,(H2,14,15,16)
• InChIKey: WEKXEDMSPKEOJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-(2H-1,3-benzodioxol-5-yl)pyrimidine-5-carbonitrile
• IUPAC Traditional name: 4-amino-2-(2H-1,3-benzodioxol-5-yl)pyrimidine-5-carbonitrile
• Synonyms: 4-amino-2-(1,3-benzodioxol-5-yl)pyrimidine-5-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.342218
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.7842556
• LogD (pH = 7.4): 1.7844341
• Log P: 1.7844363
• Molar Refractivity: 74.6358 cm^3
• Polarizability: 24.264177 Å^3
• Polar Surface Area: 94.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.97
• LOG S: -2.05
• Polar Surface Area: 94.05 Å^2
• Rotatable Bonds: 1