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

• ChemBase ID: 717383
• Molecular Formular: C22H21ClN6O2
• Molecular Mass: 436.89414
• Monoisotopic Mass: 436.14145162
• SMILES: c1(nc2c([nH]1)cc(cc2)Cl)C1N(c2nc(c3c(OC)cccc3OC)cnn2)CCC1
• Canonical SMILES: COc1cccc(c1c1cnnc(n1)N1CCCC1c1nc2c([nH]1)cc(cc2)Cl)OC
• InChI: InChI=1S/C22H21ClN6O2/c1-30-18-6-3-7-19(31-2)20(18)16-12-24-28-22(27-16)29-10-4-5-17(29)21-25-14-9-8-13(23)11-15(14)26-21/h3,6-9,11-12,17H,4-5,10H2,1-2H3,(H,25,26)
• InChIKey: LTNMWUWGADBMBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.028592
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 3.784436
• LogD (pH = 7.4): 3.8787754
• Log P: 3.8802247
• Molar Refractivity: 119.592 cm^3
• Polarizability: 47.20239 Å^3
• Polar Surface Area: 89.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.54
• LOG S: -6.48
• Polar Surface Area: 89.05 Å^2
• Rotatable Bonds: 3