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

• ChemBase ID: 531129
• Molecular Formular: C20H24N6O2
• Molecular Mass: 380.44356
• Monoisotopic Mass: 380.19607404
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCc1n(C3CC3)cnc1)c2)N1CCOCC1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(n2C)N1CCOCC1)NCc1cncn1C1CC1
• InChI: InChI=1S/C20H24N6O2/c1-24-18-5-2-14(10-17(18)23-20(24)25-6-8-28-9-7-25)19(27)22-12-16-11-21-13-26(16)15-3-4-15/h2,5,10-11,13,15H,3-4,6-9,12H2,1H3,(H,22,27)
• InChIKey: VLMDMAPZKAOCPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.645203
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7207635
• LogD (pH = 7.4): 1.3134186
• Log P: 1.3465346
• Molar Refractivity: 106.3695 cm^3
• Polarizability: 40.66961 Å^3
• Polar Surface Area: 77.21 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: 0.32
• LOG S: -3.56
• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 5