2-{1-[5-(2H-1,3-benzodioxol-5-yl)-1,2,4-triazin-3-yl]pyrrolidin-2-yl}-6-methyl-1H-1,3-benzodiazole

• ChemBase ID: 440312
• Molecular Formular: C22H20N6O2
• Molecular Mass: 400.4332
• Monoisotopic Mass: 400.16477391
• SMILES: c1(nc2c([nH]1)cc(cc2)C)C1N(c2nc(c3cc4c(OCO4)cc3)cnn2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C1CCCN1c1nncc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H20N6O2/c1-13-4-6-15-16(9-13)25-21(24-15)18-3-2-8-28(18)22-26-17(11-23-27-22)14-5-7-19-20(10-14)30-12-29-19/h4-7,9-11,18H,2-3,8,12H2,1H3,(H,24,25)
• InChIKey: KJCOKHAWJSCKHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[5-(2H-1,3-benzodioxol-5-yl)-1,2,4-triazin-3-yl]pyrrolidin-2-yl}-6-methyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{1-[5-(2H-1,3-benzodioxol-5-yl)-1,2,4-triazin-3-yl]pyrrolidin-2-yl}-5-methyl-3H-1,3-benzodiazole
• Synonyms: 2-{1-[5-(1,3-benzodioxol-5-yl)-1,2,4-triazin-3-yl]-2-pyrrolidinyl}-6-methyl-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.603503
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 3.5658624
• LogD (pH = 7.4): 3.7256403
• Log P: 3.7281775
• Molar Refractivity: 112.6689 cm^3
• Polarizability: 44.52353 Å^3
• Polar Surface Area: 89.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.92
• LOG S: -5.72
• Polar Surface Area: 89.05 Å^2
• Rotatable Bonds: 3