5-(2H-1,3-benzodioxol-5-yl)-N-(2,3-dihydro-1H-inden-1-yl)-1,2,4-triazin-3-amine

• ChemBase ID: 473283
• Molecular Formular: C19H16N4O2
• Molecular Mass: 332.35594
• Monoisotopic Mass: 332.12732577
• SMILES: c1(nc(c2cc3c(OCO3)cc2)cnn1)NC1c2c(CC1)cccc2
• Canonical SMILES: n1nc(nc(c1)c1ccc2c(c1)OCO2)NC1CCc2c1cccc2
• InChI: InChI=1S/C19H16N4O2/c1-2-4-14-12(3-1)5-7-15(14)21-19-22-16(10-20-23-19)13-6-8-17-18(9-13)25-11-24-17/h1-4,6,8-10,15H,5,7,11H2,(H,21,22,23)
• InChIKey: WPGXAXCKFXOVDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2H-1,3-benzodioxol-5-yl)-N-(2,3-dihydro-1H-inden-1-yl)-1,2,4-triazin-3-amine
• IUPAC Traditional name: 5-(2H-1,3-benzodioxol-5-yl)-N-(2,3-dihydro-1H-inden-1-yl)-1,2,4-triazin-3-amine
• Synonyms: 5-(1,3-benzodioxol-5-yl)-N-(2,3-dihydro-1H-inden-1-yl)-1,2,4-triazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.183822
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.1464255
• LogD (pH = 7.4): 3.146528
• Log P: 3.146536
• Molar Refractivity: 95.4499 cm^3
• Polarizability: 36.520184 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.49
• LOG S: -4.21
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 3