5-(2H-1,3-benzodioxol-5-yl)-N-[3-(1H-imidazol-1-yl)-1-phenylpropyl]-1,2,4-triazin-3-amine

• ChemBase ID: 372905
• Molecular Formular: C22H20N6O2
• Molecular Mass: 400.4332
• Monoisotopic Mass: 400.16477391
• SMILES: c1(nc(c2cc3c(OCO3)cc2)cnn1)NC(CCn1cncc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)C(Nc1nncc(n1)c1ccc2c(c1)OCO2)CCn1ccnc1
• InChI: InChI=1S/C22H20N6O2/c1-2-4-16(5-3-1)18(8-10-28-11-9-23-14-28)25-22-26-19(13-24-27-22)17-6-7-20-21(12-17)30-15-29-20/h1-7,9,11-14,18H,8,10,15H2,(H,25,26,27)
• InChIKey: PFQKHADVEPOORP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.136518
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.0960376
• LogD (pH = 7.4): 2.5603132
• Log P: 2.6289656
• Molar Refractivity: 114.3452 cm^3
• Polarizability: 43.654446 Å^3
• Polar Surface Area: 86.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.01
• LOG S: -4.8
• Polar Surface Area: 86.98 Å^2
• Rotatable Bonds: 7