7-cyclobutaneamido-N-(2,3-dihydro-1H-inden-1-yl)-1-methyl-2-(pyridin-4-yl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 838292
• Molecular Formular: C28H27N5O2
• Molecular Mass: 465.54628
• Monoisotopic Mass: 465.21647513
• SMILES: n1(c(nc2c1c(NC(=O)C1CCC1)cc(C(=O)NC1c3c(CC1)cccc3)c2)c1ccncc1)C
• Canonical SMILES: O=C(c1cc(NC(=O)C2CCC2)c2c(c1)nc(n2C)c1ccncc1)NC1CCc2c1cccc2
• InChI: InChI=1S/C28H27N5O2/c1-33-25-23(30-26(33)18-11-13-29-14-12-18)15-20(16-24(25)32-27(34)19-6-4-7-19)28(35)31-22-10-9-17-5-2-3-8-21(17)22/h2-3,5,8,11-16,19,22H,4,6-7,9-10H2,1H3,(H,31,35)(H,32,34)
• InChIKey: VWUIPIBSWUVZLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.2435255
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.0532384
• LogD (pH = 7.4): 4.0948124
• Log P: 4.095367
• Molar Refractivity: 145.8416 cm^3
• Polarizability: 52.686455 Å^3
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.46
• LOG S: -7.24
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 5