5-({[1-(1H-imidazol-1-yl)propan-2-yl]amino}methyl)-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 711602
• Molecular Formular: C16H21N5O
• Molecular Mass: 299.37084
• Monoisotopic Mass: 299.17461032
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC(Cn1cncc1)C)C
• Canonical SMILES: CC(Cn1cncc1)NCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C16H21N5O/c1-12(10-21-7-6-17-11-21)18-9-13-4-5-14-15(8-13)20(3)16(22)19(14)2/h4-8,11-12,18H,9-10H2,1-3H3
• InChIKey: BZDZWSJUAGNWRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({[1-(1H-imidazol-1-yl)propan-2-yl]amino}methyl)-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 5-({[1-(imidazol-1-yl)propan-2-yl]amino}methyl)-1,3-dimethyl-1,3-benzodiazol-2-one
• Synonyms: 5-({[2-(1H-imidazol-1-yl)-1-methylethyl]amino}methyl)-1,3-dimethyl-1,3-dihydro-2H-benzimidazol-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.351166
• LogD (pH = 7.4): -0.5548547
• Log P: 1.1172589
• Molar Refractivity: 85.8339 cm^3
• Polarizability: 32.65757 Å^3
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.09
• LOG S: -2.31
• Polar Surface Area: 56.78 Å^2
• Rotatable Bonds: 5