5-cyclohexaneamido-1-(2-methoxyethyl)-N-({5-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase ID: 827403
• Molecular Formular: C27H32N6O3
• Molecular Mass: 488.58138
• Monoisotopic Mass: 488.25358891
• SMILES: c1(c2c(ncn2CCOC)cc(NC(=O)C2CCCCC2)c1)C(=O)NCc1nc2n(c1)c(ccc2)C
• Canonical SMILES: COCCn1cnc2c1c(cc(c2)NC(=O)C1CCCCC1)C(=O)NCc1cn2c(n1)cccc2C
• InChI: InChI=1S/C27H32N6O3/c1-18-7-6-10-24-30-21(16-33(18)24)15-28-27(35)22-13-20(31-26(34)19-8-4-3-5-9-19)14-23-25(22)32(17-29-23)11-12-36-2/h6-7,10,13-14,16-17,19H,3-5,8-9,11-12,15H2,1-2H3,(H,28,35)(H,31,34)
• InChIKey: XTTLICYUVQUDEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclohexaneamido-1-(2-methoxyethyl)-N-({5-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC Traditional name: 6-cyclohexaneamido-3-(2-methoxyethyl)-N-({5-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1,3-benzodiazole-4-carboxamide
• Synonyms: 5-[(cyclohexylcarbonyl)amino]-1-(2-methoxyethyl)-N-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]-1H-benzimidazole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.264044
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.017552
• LogD (pH = 7.4): 2.636902
• Log P: 2.6535435
• Molar Refractivity: 140.0675 cm^3
• Polarizability: 53.132572 Å^3
• Polar Surface Area: 102.55 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 3.85
• LOG S: -6.96
• Polar Surface Area: 102.55 Å^2
• Rotatable Bonds: 7