5-(2H-1,3-benzodioxol-5-yl)-N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-1,2,4-triazin-3-amine

• ChemBase ID: 531272
• Molecular Formular: C20H18N4O4
• Molecular Mass: 378.38132
• Monoisotopic Mass: 378.13280508
• SMILES: n1c(nncc1c1cc2c(OCO2)cc1)NCCC1Oc2c(OC1)cccc2
• Canonical SMILES: C(Nc1nncc(n1)c1ccc2c(c1)OCO2)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C20H18N4O4/c1-2-4-18-16(3-1)25-11-14(28-18)7-8-21-20-23-15(10-22-24-20)13-5-6-17-19(9-13)27-12-26-17/h1-6,9-10,14H,7-8,11-12H2,(H,21,23,24)
• InChIKey: LIVMUORPFZYLLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.818648
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 2.3122835
• LogD (pH = 7.4): 2.3124173
• Log P: 2.312419
• Molar Refractivity: 102.8385 cm^3
• Polarizability: 39.803246 Å^3
• Polar Surface Area: 87.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.77
• LOG S: -4.35
• Polar Surface Area: 87.62 Å^2
• Rotatable Bonds: 5