N-{1-ethyl-7-[4-(2-methoxyethyl)piperazine-1-carbonyl]-2-(pyridin-3-yl)-1H-1,3-benzodiazol-5-yl}-2-methoxyacetamide

• ChemBase ID: 346463
• Molecular Formular: C25H32N6O4
• Molecular Mass: 480.55938
• Monoisotopic Mass: 480.24850353
• SMILES: c1(n(c2c(C(=O)N3CCN(CC3)CCOC)cc(cc2n1)NC(=O)COC)CC)c1cnccc1
• Canonical SMILES: COCCN1CCN(CC1)C(=O)c1cc(NC(=O)COC)cc2c1n(CC)c(n2)c1cccnc1
• InChI: InChI=1S/C25H32N6O4/c1-4-31-23-20(25(33)30-10-8-29(9-11-30)12-13-34-2)14-19(27-22(32)17-35-3)15-21(23)28-24(31)18-6-5-7-26-16-18/h5-7,14-16H,4,8-13,17H2,1-3H3,(H,27,32)
• InChIKey: GAJISKFVQQFLFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-ethyl-7-[4-(2-methoxyethyl)piperazine-1-carbonyl]-2-(pyridin-3-yl)-1H-1,3-benzodiazol-5-yl}-2-methoxyacetamide
• IUPAC Traditional name: N-{1-ethyl-7-[4-(2-methoxyethyl)piperazine-1-carbonyl]-2-(pyridin-3-yl)-1,3-benzodiazol-5-yl}-2-methoxyacetamide
• Synonyms: N-[1-ethyl-7-{[4-(2-methoxyethyl)-1-piperazinyl]carbonyl}-2-(3-pyridinyl)-1H-benzimidazol-5-yl]-2-methoxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.373018
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.56859356
• LogD (pH = 7.4): 0.7037817
• Log P: 0.8088112
• Molar Refractivity: 144.8403 cm^3
• Polarizability: 52.252148 Å^3
• Polar Surface Area: 101.82 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 1.55
• LOG S: -2.99
• Polar Surface Area: 101.82 Å^2
• Rotatable Bonds: 6