1-methyl-N-[(3-methylpyridin-2-yl)methyl]-2-(morpholin-4-yl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 541632
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCc1ncccc1C)c2)N1CCOCC1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(n2C)N1CCOCC1)NCc1ncccc1C
• InChI: InChI=1S/C20H23N5O2/c1-14-4-3-7-21-17(14)13-22-19(26)15-5-6-18-16(12-15)23-20(24(18)2)25-8-10-27-11-9-25/h3-7,12H,8-11,13H2,1-2H3,(H,22,26)
• InChIKey: GYHDJPGDVKAWGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-[(3-methylpyridin-2-yl)methyl]-2-(morpholin-4-yl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: 1-methyl-N-[(3-methylpyridin-2-yl)methyl]-2-(morpholin-4-yl)-1,3-benzodiazole-5-carboxamide
• Synonyms: 1-methyl-N-[(3-methyl-2-pyridinyl)methyl]-2-(4-morpholinyl)-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.522348
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0191202
• LogD (pH = 7.4): 2.2298036
• Log P: 2.2329838
• Molar Refractivity: 103.7914 cm^3
• Polarizability: 39.999832 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.35
• LOG S: -1.72
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 4