7-cyclobutaneamido-1-methyl-2-(pyridin-4-yl)-N-[2-(thiophen-2-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 816871
• Molecular Formular: C25H25N5O2S
• Molecular Mass: 459.5633
• Monoisotopic Mass: 459.17289607
• SMILES: n1(c(nc2c1c(NC(=O)C1CCC1)cc(C(=O)NCCc1sccc1)c2)c1ccncc1)C
• Canonical SMILES: O=C(C1CCC1)Nc1cc(cc2c1n(C)c(n2)c1ccncc1)C(=O)NCCc1cccs1
• InChI: InChI=1S/C25H25N5O2S/c1-30-22-20(28-23(30)16-7-10-26-11-8-16)14-18(15-21(22)29-25(32)17-4-2-5-17)24(31)27-12-9-19-6-3-13-33-19/h3,6-8,10-11,13-15,17H,2,4-5,9,12H2,1H3,(H,27,31)(H,29,32)
• InChIKey: GRBYJZRLMIJSAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-cyclobutaneamido-1-methyl-2-(pyridin-4-yl)-N-[2-(thiophen-2-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: 7-cyclobutaneamido-1-methyl-2-(pyridin-4-yl)-N-[2-(thiophen-2-yl)ethyl]-1,3-benzodiazole-5-carboxamide
• Synonyms: 7-[(cyclobutylcarbonyl)amino]-1-methyl-2-(4-pyridinyl)-N-[2-(2-thienyl)ethyl]-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.243207
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.7102814
• LogD (pH = 7.4): 3.752127
• Log P: 3.7526853
• Molar Refractivity: 140.0161 cm^3
• Polarizability: 50.211926 Å^3
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.82
• LOG S: -7.07
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 7