1-methyl-N-[(4-methyl-1H-1,3-benzodiazol-2-yl)methyl]-2-(morpholin-4-yl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 546135
• Molecular Formular: C22H24N6O2
• Molecular Mass: 404.46496
• Monoisotopic Mass: 404.19607404
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCc1nc3c([nH]1)cccc3C)c2)N1CCOCC1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(n2C)N1CCOCC1)NCc1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C22H24N6O2/c1-14-4-3-5-16-20(14)26-19(24-16)13-23-21(29)15-6-7-18-17(12-15)25-22(27(18)2)28-8-10-30-11-9-28/h3-7,12H,8-11,13H2,1-2H3,(H,23,29)(H,24,26)
• InChIKey: XISDIWYFZMZANV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-[(4-methyl-1H-1,3-benzodiazol-2-yl)methyl]-2-(morpholin-4-yl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: 1-methyl-N-[(4-methyl-1H-1,3-benzodiazol-2-yl)methyl]-2-(morpholin-4-yl)-1,3-benzodiazole-5-carboxamide
• Synonyms: 1-methyl-N-[(4-methyl-1H-benzimidazol-2-yl)methyl]-2-(4-morpholinyl)-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.986746
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3415303
• LogD (pH = 7.4): 2.722274
• Log P: 2.728609
• Molar Refractivity: 114.708 cm^3
• Polarizability: 45.21871 Å^3
• Polar Surface Area: 88.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.14
• LOG S: -5.09
• Polar Surface Area: 88.07 Å^2
• Rotatable Bonds: 4