2-[methyl(pyridin-3-ylmethyl)amino]-1-[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]ethan-1-one

• ChemBase ID: 756962
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: c1(nc2c([nH]1)cc(cc2)C)C1N(C(=O)CN(Cc2cnccc2)C)CCC1
• Canonical SMILES: CN(CC(=O)N1CCCC1c1nc2c([nH]1)cc(cc2)C)Cc1cccnc1
• InChI: InChI=1S/C21H25N5O/c1-15-7-8-17-18(11-15)24-21(23-17)19-6-4-10-26(19)20(27)14-25(2)13-16-5-3-9-22-12-16/h3,5,7-9,11-12,19H,4,6,10,13-14H2,1-2H3,(H,23,24)
• InChIKey: OCHDAJHDRJFAJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[methyl(pyridin-3-ylmethyl)amino]-1-[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-[methyl(pyridin-3-ylmethyl)amino]-1-[2-(5-methyl-3H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]ethanone
• Synonyms: N-methyl-2-[2-(6-methyl-1H-benzimidazol-2-yl)-1-pyrrolidinyl]-2-oxo-N-(3-pyridinylmethyl)ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.603719
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6115998
• LogD (pH = 7.4): 1.9430681
• Log P: 2.0304358
• Molar Refractivity: 105.3216 cm^3
• Polarizability: 41.852398 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.22
• LOG S: -2.45
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 5