N3-(1H-1,3-benzodiazol-2-ylmethyl)-N5-cycloheptyl-1-cyclopropyl-N3-methyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 347799
• Molecular Formular: C26H31N5O3
• Molecular Mass: 461.55604
• Monoisotopic Mass: 461.24268988
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NC1CCCCCC1)C(=O)N(Cc1nc2c([nH]1)cccc2)C
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NC1CCCCCC1)C1CC1)N(Cc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C26H31N5O3/c1-30(16-23-28-21-10-6-7-11-22(21)29-23)26(34)20-15-31(18-12-13-18)14-19(24(20)32)25(33)27-17-8-4-2-3-5-9-17/h6-7,10-11,14-15,17-18H,2-5,8-9,12-13,16H2,1H3,(H,27,33)(H,28,29)
• InChIKey: BEMLOPKXFNAWOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-(1H-1,3-benzodiazol-2-ylmethyl)-N5-cycloheptyl-1-cyclopropyl-N3-methyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-(1H-1,3-benzodiazol-2-ylmethyl)-N5-cycloheptyl-1-cyclopropyl-N3-methyl-4-oxopyridine-3,5-dicarboxamide
• Synonyms: N-(1H-benzimidazol-2-ylmethyl)-N'-cycloheptyl-1-cyclopropyl-N-methyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.469039
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.5572968
• LogD (pH = 7.4): 2.6798644
• Log P: 2.6817303
• Molar Refractivity: 129.0707 cm^3
• Polarizability: 50.5879 Å^3
• Polar Surface Area: 98.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.58
• LOG S: -6.64
• Polar Surface Area: 100.09 Å^2
• Rotatable Bonds: 6