5-(2-methoxyacetamido)-1-methyl-N-[2-(propan-2-yloxy)ethyl]-2-(pyridin-4-yl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase ID: 368645
• Molecular Formular: C22H27N5O4
• Molecular Mass: 425.48088
• Monoisotopic Mass: 425.20630437
• SMILES: n1(c(nc2c1c(C(=O)NCCOC(C)C)cc(c2)NC(=O)COC)c1ccncc1)C
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)NCCOC(C)C)C)c1ccncc1
• InChI: InChI=1S/C22H27N5O4/c1-14(2)31-10-9-24-22(29)17-11-16(25-19(28)13-30-4)12-18-20(17)27(3)21(26-18)15-5-7-23-8-6-15/h5-8,11-12,14H,9-10,13H2,1-4H3,(H,24,29)(H,25,28)
• InChIKey: IFJVSZBDDAIVKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-methoxyacetamido)-1-methyl-N-[2-(propan-2-yloxy)ethyl]-2-(pyridin-4-yl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC Traditional name: N-(2-isopropoxyethyl)-6-(2-methoxyacetamido)-3-methyl-2-(pyridin-4-yl)-1,3-benzodiazole-4-carboxamide
• Synonyms: N-(2-isopropoxyethyl)-5-[(methoxyacetyl)amino]-1-methyl-2-(4-pyridinyl)-1H-benzimidazole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.371251
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.1188713
• LogD (pH = 7.4): 1.1541232
• Log P: 1.1545905
• Molar Refractivity: 128.3123 cm^3
• Polarizability: 45.927174 Å^3
• Polar Surface Area: 107.37 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.72
• LOG S: -4.77
• Polar Surface Area: 107.37 Å^2
• Rotatable Bonds: 7