1-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-2-(methylamino)ethan-1-one

• ChemBase ID: 439603
• Molecular Formular: C15H20N4O
• Molecular Mass: 272.3455
• Monoisotopic Mass: 272.16371128
• SMILES: c1(nc2c([nH]1)cccc2C)C1N(C(=O)CNC)CCC1
• Canonical SMILES: CNCC(=O)N1CCCC1c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C15H20N4O/c1-10-5-3-6-11-14(10)18-15(17-11)12-7-4-8-19(12)13(20)9-16-2/h3,5-6,12,16H,4,7-9H2,1-2H3,(H,17,18)
• InChIKey: BHINWJAEAOYNMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-2-(methylamino)ethan-1-one
• IUPAC Traditional name: 1-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-2-(methylamino)ethanone
• Synonyms: N-methyl-2-[2-(4-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.904601
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0355337
• LogD (pH = 7.4): -0.28618488
• Log P: 1.1405872
• Molar Refractivity: 77.5712 cm^3
• Polarizability: 31.310669 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.14
• LOG S: -2.16
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 3