4-amino-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-5-carbonitrile

• ChemBase ID: 684006
• Molecular Formular: C13H10N4O2
• Molecular Mass: 254.2441
• Monoisotopic Mass: 254.08037558
• SMILES: n1c(ncc(c1N)C#N)c1cc2c(OCCO2)cc1
• Canonical SMILES: N#Cc1cnc(nc1N)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C13H10N4O2/c14-6-9-7-16-13(17-12(9)15)8-1-2-10-11(5-8)19-4-3-18-10/h1-2,5,7H,3-4H2,(H2,15,16,17)
• InChIKey: TWWKXLSVGFYNBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-5-carbonitrile
• IUPAC Traditional name: 4-amino-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-5-carbonitrile
• Synonyms: 4-amino-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-5-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.343142
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.5314581
• LogD (pH = 7.4): 1.5316414
• Log P: 1.5316437
• Molar Refractivity: 79.8263 cm^3
• Polarizability: 26.10251 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: 1.67
• LOG S: -2.75
• Polar Surface Area: 94.05 Å^2
• Rotatable Bonds: 1