1-(2-methoxyethyl)-7-(pyridine-3-amido)-N-[1-(thiophen-3-yl)propan-2-yl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 381734
• Molecular Formular: C24H25N5O3S
• Molecular Mass: 463.552
• Monoisotopic Mass: 463.16781069
• SMILES: n1c2c(c(NC(=O)c3cnccc3)cc(C(=O)NC(Cc3cscc3)C)c2)n(c1)CCOC
• Canonical SMILES: COCCn1cnc2c1c(cc(c2)C(=O)NC(Cc1cscc1)C)NC(=O)c1cccnc1
• InChI: InChI=1S/C24H25N5O3S/c1-16(10-17-5-9-33-14-17)27-24(31)19-11-20-22(29(15-26-20)7-8-32-2)21(12-19)28-23(30)18-4-3-6-25-13-18/h3-6,9,11-16H,7-8,10H2,1-2H3,(H,27,31)(H,28,30)
• InChIKey: RIGPKGWVKRLDBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyethyl)-7-(pyridine-3-amido)-N-[1-(thiophen-3-yl)propan-2-yl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: 1-(2-methoxyethyl)-7-(pyridine-3-amido)-N-[1-(thiophen-3-yl)propan-2-yl]-1,3-benzodiazole-5-carboxamide
• Synonyms: 1-(2-methoxyethyl)-N-[1-methyl-2-(3-thienyl)ethyl]-7-[(3-pyridinylcarbonyl)amino]-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.950985
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.5089595
• LogD (pH = 7.4): 2.5936577
• Log P: 2.5948846
• Molar Refractivity: 129.1526 cm^3
• Polarizability: 49.10332 Å^3
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.59
• LOG S: -5.34
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 8