5-(2-methoxyacetamido)-1-methyl-N-(2-methylbutyl)-2-(pyridin-4-yl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase ID: 407510
• Molecular Formular: C22H27N5O3
• Molecular Mass: 409.48148
• Monoisotopic Mass: 409.21138975
• SMILES: n1(c(nc2c1c(C(=O)NCC(CC)C)cc(c2)NC(=O)COC)c1ccncc1)C
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)NCC(CC)C)C)c1ccncc1
• InChI: InChI=1S/C22H27N5O3/c1-5-14(2)12-24-22(29)17-10-16(25-19(28)13-30-4)11-18-20(17)27(3)21(26-18)15-6-8-23-9-7-15/h6-11,14H,5,12-13H2,1-4H3,(H,24,29)(H,25,28)
• InChIKey: DMTHGMBNVSHWJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.371441
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0812683
• LogD (pH = 7.4): 2.1165867
• Log P: 2.117055
• Molar Refractivity: 126.4466 cm^3
• Polarizability: 45.231644 Å^3
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.81
• LOG S: -4.97
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 6