5-(2,6-dimethoxyphenyl)-N-methyl-N-[(7-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1,2,4-triazin-3-amine

• ChemBase ID: 696129
• Molecular Formular: C21H22N6O2
• Molecular Mass: 390.43838
• Monoisotopic Mass: 390.18042397
• SMILES: n1c([nH]c2c1cccc2C)CN(c1nc(c2c(OC)cccc2OC)cnn1)C
• Canonical SMILES: COc1cccc(c1c1cnnc(n1)N(Cc1nc2c([nH]1)c(C)ccc2)C)OC
• InChI: InChI=1S/C21H22N6O2/c1-13-7-5-8-14-20(13)25-18(23-14)12-27(2)21-24-15(11-22-26-21)19-16(28-3)9-6-10-17(19)29-4/h5-11H,12H2,1-4H3,(H,23,25)
• InChIKey: UNXIFGSJHAOUIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,6-dimethoxyphenyl)-N-methyl-N-[(7-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1,2,4-triazin-3-amine
• IUPAC Traditional name: 5-(2,6-dimethoxyphenyl)-N-methyl-N-[(4-methyl-3H-1,3-benzodiazol-2-yl)methyl]-1,2,4-triazin-3-amine
• Synonyms: 5-(2,6-dimethoxyphenyl)-N-methyl-N-[(7-methyl-1H-benzimidazol-2-yl)methyl]-1,2,4-triazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.853745
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.82491
• LogD (pH = 7.4): 3.1648777
• Log P: 3.1718476
• Molar Refractivity: 112.5421 cm^3
• Polarizability: 44.15945 Å^3
• Polar Surface Area: 89.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.62
• LOG S: -5.13
• Polar Surface Area: 89.05 Å^2
• Rotatable Bonds: 4