3-({cyclopropyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)benzonitrile

• ChemBase ID: 469121
• Molecular Formular: C16H18N4
• Molecular Mass: 266.34092
• Monoisotopic Mass: 266.1531466
• SMILES: c1(n(ccn1)C)CN(C1CC1)Cc1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)CN(C1CC1)Cc1nccn1C
• InChI: InChI=1S/C16H18N4/c1-19-8-7-18-16(19)12-20(15-5-6-15)11-14-4-2-3-13(9-14)10-17/h2-4,7-9,15H,5-6,11-12H2,1H3
• InChIKey: NIMQUDOZTIIJGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({cyclopropyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)benzonitrile
• IUPAC Traditional name: 3-({cyclopropyl[(1-methylimidazol-2-yl)methyl]amino}methyl)benzonitrile
• Synonyms: 3-({cyclopropyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0406954
• LogD (pH = 7.4): 2.0643108
• Log P: 2.139149
• Molar Refractivity: 79.3246 cm^3
• Polarizability: 30.334219 Å^3
• Polar Surface Area: 44.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.74
• LOG S: -1.89
• Polar Surface Area: 44.85 Å^2
• Rotatable Bonds: 5