N-(1H-1,3-benzodiazol-2-yl)-2-{[cyclopropyl(3-methylpyridin-2-yl)methyl]amino}acetamide

• ChemBase ID: 719000
• Molecular Formular: C19H21N5O
• Molecular Mass: 335.40294
• Monoisotopic Mass: 335.17461032
• SMILES: c1(nc2c([nH]1)cccc2)NC(=O)CNC(c1ncccc1C)C1CC1
• Canonical SMILES: O=C(Nc1nc2c([nH]1)cccc2)CNC(c1ncccc1C)C1CC1
• InChI: InChI=1S/C19H21N5O/c1-12-5-4-10-20-17(12)18(13-8-9-13)21-11-16(25)24-19-22-14-6-2-3-7-15(14)23-19/h2-7,10,13,18,21H,8-9,11H2,1H3,(H2,22,23,24,25)
• InChIKey: KSEUEPCGLURWFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-1,3-benzodiazol-2-yl)-2-{[cyclopropyl(3-methylpyridin-2-yl)methyl]amino}acetamide
• IUPAC Traditional name: N-(1H-1,3-benzodiazol-2-yl)-2-{[cyclopropyl(3-methylpyridin-2-yl)methyl]amino}acetamide
• Synonyms: N-1H-benzimidazol-2-yl-2-{[cyclopropyl(3-methylpyridin-2-yl)methyl]amino}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.559916
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.9198485
• LogD (pH = 7.4): 2.4893706
• Log P: 2.7841425
• Molar Refractivity: 96.1011 cm^3
• Polarizability: 38.162216 Å^3
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.43
• LOG S: -2.42
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 6