N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-2,3-dihydro-1H-inden-2-amine

• ChemBase ID: 480168
• Molecular Formular: C18H18N4
• Molecular Mass: 290.36232
• Monoisotopic Mass: 290.1531466
• SMILES: n1(c2c(CNC3Cc4c(C3)cccc4)cccn2)cncc1
• Canonical SMILES: c1cnc(c(c1)CNC1Cc2c(C1)cccc2)n1cncc1
• InChI: InChI=1S/C18H18N4/c1-2-5-15-11-17(10-14(15)4-1)21-12-16-6-3-7-20-18(16)22-9-8-19-13-22/h1-9,13,17,21H,10-12H2
• InChIKey: TTZLBERCZAIDIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-2,3-dihydro-1H-inden-2-amine
• IUPAC Traditional name: N-{[2-(imidazol-1-yl)pyridin-3-yl]methyl}-2,3-dihydro-1H-inden-2-amine
• Synonyms: 2,3-dihydro-1H-inden-2-yl{[2-(1H-imidazol-1-yl)-3-pyridinyl]methyl}amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8394764
• LogD (pH = 7.4): 0.58597285
• Log P: 2.7843342
• Molar Refractivity: 97.7584 cm^3
• Polarizability: 33.464066 Å^3
• Polar Surface Area: 42.74 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: 1.85
• LOG S: -3.46
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 4