1-benzyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-5-(2-methylpropanamido)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase ID: 442256
• Molecular Formular: C27H35N5O2
• Molecular Mass: 461.5991
• Monoisotopic Mass: 461.27907539
• SMILES: n1(c2c(C(=O)NCC3N(CCC3)CC)cc(NC(=O)C(C)C)cc2nc1C)Cc1ccccc1
• Canonical SMILES: CCN1CCCC1CNC(=O)c1cc(NC(=O)C(C)C)cc2c1n(Cc1ccccc1)c(n2)C
• InChI: InChI=1S/C27H35N5O2/c1-5-31-13-9-12-22(31)16-28-27(34)23-14-21(30-26(33)18(2)3)15-24-25(23)32(19(4)29-24)17-20-10-7-6-8-11-20/h6-8,10-11,14-15,18,22H,5,9,12-13,16-17H2,1-4H3,(H,28,34)(H,30,33)
• InChIKey: IWKOBMFDDZMHNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-5-(2-methylpropanamido)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC Traditional name: 3-benzyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-6-(2-methylpropanamido)-1,3-benzodiazole-4-carboxamide
• Synonyms: 1-benzyl-N-[(1-ethyl-2-pyrrolidinyl)methyl]-5-(isobutyrylamino)-2-methyl-1H-benzimidazole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.298809
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.48624924
• LogD (pH = 7.4): 2.3952963
• Log P: 3.7272837
• Molar Refractivity: 136.9369 cm^3
• Polarizability: 52.862247 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.94
• LOG S: -5.55
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 6