2-methyl-N-[2-(pyrrolidin-1-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 515003
• Molecular Formular: C15H20N4O
• Molecular Mass: 272.3455
• Monoisotopic Mass: 272.16371128
• SMILES: n1c([nH]c2c1cc(C(=O)NCCN1CCCC1)cc2)C
• Canonical SMILES: O=C(c1ccc2c(c1)nc([nH]2)C)NCCN1CCCC1
• InChI: InChI=1S/C15H20N4O/c1-11-17-13-5-4-12(10-14(13)18-11)15(20)16-6-9-19-7-2-3-8-19/h4-5,10H,2-3,6-9H2,1H3,(H,16,20)(H,17,18)
• InChIKey: RCNKBITXERLCKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-[2-(pyrrolidin-1-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: 2-methyl-N-[2-(pyrrolidin-1-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide
• Synonyms: 2-methyl-N-(2-pyrrolidin-1-ylethyl)-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.213511
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0781655
• LogD (pH = 7.4): -0.058151145
• Log P: 0.8813271
• Molar Refractivity: 78.9444 cm^3
• Polarizability: 31.09204 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.53
• LOG S: -1.64
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4