3-[(1H-1,3-benzodiazol-2-ylmethyl)amino]-N-(pyridin-2-ylmethyl)-5-(pyrrolidine-1-sulfonyl)benzamide

• ChemBase ID: 327432
• Molecular Formular: C25H26N6O3S
• Molecular Mass: 490.57734
• Monoisotopic Mass: 490.17870972
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2ncccc2)cc(c1)NCc1nc2c([nH]1)cccc2)N1CCCC1
• Canonical SMILES: O=C(c1cc(NCc2nc3c([nH]2)cccc3)cc(c1)S(=O)(=O)N1CCCC1)NCc1ccccn1
• InChI: InChI=1S/C25H26N6O3S/c32-25(28-16-19-7-3-4-10-26-19)18-13-20(15-21(14-18)35(33,34)31-11-5-6-12-31)27-17-24-29-22-8-1-2-9-23(22)30-24/h1-4,7-10,13-15,27H,5-6,11-12,16-17H2,(H,28,32)(H,29,30)
• InChIKey: RTJXEZJYCJSCSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1H-1,3-benzodiazol-2-ylmethyl)amino]-N-(pyridin-2-ylmethyl)-5-(pyrrolidine-1-sulfonyl)benzamide
• IUPAC Traditional name: 3-[(1H-1,3-benzodiazol-2-ylmethyl)amino]-N-(pyridin-2-ylmethyl)-5-(pyrrolidine-1-sulfonyl)benzamide
• Synonyms: 3-[(1H-benzimidazol-2-ylmethyl)amino]-N-(2-pyridinylmethyl)-5-(1-pyrrolidinylsulfonyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.476206
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.5072908
• LogD (pH = 7.4): 1.6495602
• Log P: 1.651691
• Molar Refractivity: 134.5028 cm^3
• Polarizability: 52.493134 Å^3
• Polar Surface Area: 120.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 2.3
• LOG S: -6.32
• Polar Surface Area: 120.08 Å^2
• Rotatable Bonds: 7