2-(2-methyl-1H-1,3-benzodiazol-5-yl)-N-[(3R)-pyrrolidin-3-yl]acetamide

• ChemBase ID: 827391
• Molecular Formular: C14H18N4O
• Molecular Mass: 258.31892
• Monoisotopic Mass: 258.14806122
• SMILES: n1c([nH]c2c1cc(CC(=O)N[C@@H]1CCNC1)cc2)C
• Canonical SMILES: O=C(Cc1ccc2c(c1)nc([nH]2)C)N[C@H]1CNCC1
• InChI: InChI=1S/C14H18N4O/c1-9-16-12-3-2-10(6-13(12)17-9)7-14(19)18-11-4-5-15-8-11/h2-3,6,11,15H,4-5,7-8H2,1H3,(H,16,17)(H,18,19)/t11-/m1/s1
• InChIKey: BWOLFSQVRDLDKX-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methyl-1H-1,3-benzodiazol-5-yl)-N-[(3R)-pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: 2-(2-methyl-1H-1,3-benzodiazol-5-yl)-N-[(3R)-pyrrolidin-3-yl]acetamide
• Synonyms: 2-(2-methyl-1H-benzimidazol-5-yl)-N-[(3R)-pyrrolidin-3-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.679253
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -3.9685068
• LogD (pH = 7.4): -2.8212225
• Log P: 0.020848922
• Molar Refractivity: 72.7267 cm^3
• Polarizability: 29.462717 Å^3
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: -0.29
• LOG S: -2.15
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 3