5-benzamido-1-cyclopentyl-N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N-methyl-1H-1,3-benzodiazole-7-carboxamide

• ChemBase ID: 710133
• Molecular Formular: C29H28N6O2
• Molecular Mass: 492.57162
• Monoisotopic Mass: 492.22737417
• SMILES: c1(c2n(cnc2cc(NC(=O)c2ccccc2)c1)C1CCCC1)C(=O)N(Cc1n2c(nc1)cccc2)C
• Canonical SMILES: O=C(c1ccccc1)Nc1cc2ncn(c2c(c1)C(=O)N(Cc1cnc2n1cccc2)C)C1CCCC1
• InChI: InChI=1S/C29H28N6O2/c1-33(18-23-17-30-26-13-7-8-14-34(23)26)29(37)24-15-21(32-28(36)20-9-3-2-4-10-20)16-25-27(24)35(19-31-25)22-11-5-6-12-22/h2-4,7-10,13-17,19,22H,5-6,11-12,18H2,1H3,(H,32,36)
• InChIKey: RIGFAYHETNDSGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzamido-1-cyclopentyl-N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N-methyl-1H-1,3-benzodiazole-7-carboxamide
• IUPAC Traditional name: 6-benzamido-3-cyclopentyl-N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N-methyl-1,3-benzodiazole-4-carboxamide
• Synonyms: 5-(benzoylamino)-1-cyclopentyl-N-(imidazo[1,2-a]pyridin-3-ylmethyl)-N-methyl-1H-benzimidazole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.611775
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9562511
• LogD (pH = 7.4): 3.6320622
• Log P: 3.658537
• Molar Refractivity: 145.0522 cm^3
• Polarizability: 54.723648 Å^3
• Polar Surface Area: 84.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.23
• LOG S: -6.09
• Polar Surface Area: 84.53 Å^2
• Rotatable Bonds: 6