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

• ChemBase ID: 409402
• Molecular Formular: C27H36N6O3
• Molecular Mass: 492.61314
• Monoisotopic Mass: 492.28488904
• SMILES: c1(n(c2c(C(=O)N(CC3CN(CCC3)CC)C)cc(cc2n1)NC(=O)COC)CC)c1cnccc1
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)N(CC1CCCN(C1)CC)C)CC)c1cccnc1
• InChI: InChI=1S/C27H36N6O3/c1-5-32-12-8-9-19(17-32)16-31(3)27(35)22-13-21(29-24(34)18-36-4)14-23-25(22)33(6-2)26(30-23)20-10-7-11-28-15-20/h7,10-11,13-15,19H,5-6,8-9,12,16-18H2,1-4H3,(H,29,34)
• InChIKey: WAUFQMLIQYEKHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.373378
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.3920531
• LogD (pH = 7.4): 0.16115084
• Log P: 1.8944386
• Molar Refractivity: 152.6656 cm^3
• Polarizability: 55.24318 Å^3
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.83
• LOG S: -4.14
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 6