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

• ChemBase ID: 329914
• Molecular Formular: C21H26N4O3S
• Molecular Mass: 414.52114
• Monoisotopic Mass: 414.17256171
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2ncccc2)cc(c1)NCC1CC1)N1CCCC1
• Canonical SMILES: O=C(c1cc(NCC2CC2)cc(c1)S(=O)(=O)N1CCCC1)NCc1ccccn1
• InChI: InChI=1S/C21H26N4O3S/c26-21(24-15-18-5-1-2-8-22-18)17-11-19(23-14-16-6-7-16)13-20(12-17)29(27,28)25-9-3-4-10-25/h1-2,5,8,11-13,16,23H,3-4,6-7,9-10,14-15H2,(H,24,26)
• InChIKey: WNUOPPLMPQKYTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.970625
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3290623
• LogD (pH = 7.4): 1.3481222
• Log P: 1.3483706
• Molar Refractivity: 113.5947 cm^3
• Polarizability: 43.402107 Å^3
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.4
• LOG S: -5.47
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 7