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

• ChemBase ID: 484276
• Molecular Formular: C27H33N5O3
• Molecular Mass: 475.58262
• Monoisotopic Mass: 475.25833994
• SMILES: n1(c(nc2c1c(NC(=O)C1CCC1)cc(C(=O)N(CCC1OCCCC1)C)c2)c1ccncc1)C
• Canonical SMILES: O=C(c1cc(NC(=O)C2CCC2)c2c(c1)nc(n2C)c1ccncc1)N(CCC1CCCCO1)C
• InChI: InChI=1S/C27H33N5O3/c1-31(14-11-21-8-3-4-15-35-21)27(34)20-16-22-24(23(17-20)30-26(33)19-6-5-7-19)32(2)25(29-22)18-9-12-28-13-10-18/h9-10,12-13,16-17,19,21H,3-8,11,14-15H2,1-2H3,(H,30,33)
• InChIKey: FUFNDMOLKXHHKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.246062
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9317534
• LogD (pH = 7.4): 2.9729142
• Log P: 2.973463
• Molar Refractivity: 146.266 cm^3
• Polarizability: 52.98254 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.06
• LOG S: -6.4
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 7