5-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]-N-(2-methoxyethyl)-1-methyl-1H-1,3-benzodiazol-2-amine

• ChemBase ID: 651764
• Molecular Formular: C20H26N6O2
• Molecular Mass: 382.45944
• Monoisotopic Mass: 382.2117241
• SMILES: c1(nc2c(n1C)ccc(C(=O)N1CC(c3ncc[nH]3)CCC1)c2)NCCOC
• Canonical SMILES: COCCNc1nc2c(n1C)ccc(c2)C(=O)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C20H26N6O2/c1-25-17-6-5-14(12-16(17)24-20(25)23-9-11-28-2)19(27)26-10-3-4-15(13-26)18-21-7-8-22-18/h5-8,12,15H,3-4,9-11,13H2,1-2H3,(H,21,22)(H,23,24)
• InChIKey: ZGLSWXZNHBUZNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]-N-(2-methoxyethyl)-1-methyl-1H-1,3-benzodiazol-2-amine
• IUPAC Traditional name: 5-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]-N-(2-methoxyethyl)-1-methyl-1,3-benzodiazol-2-amine
• Synonyms: 5-{[3-(1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-N-(2-methoxyethyl)-1-methyl-1H-benzimidazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.868148
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.0013135517
• LogD (pH = 7.4): 1.2626374
• Log P: 1.3214295
• Molar Refractivity: 108.4853 cm^3
• Polarizability: 41.477444 Å^3
• Polar Surface Area: 88.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.31
• LOG S: -3.03
• Polar Surface Area: 88.07 Å^2
• Rotatable Bonds: 6