1-(2-{2-[2-(pyrrolidin-1-yl)pyrimidin-5-yl]-1H-imidazol-1-yl}ethyl)-2,3-dihydro-1H-indole

• ChemBase ID: 631856
• Molecular Formular: C21H24N6
• Molecular Mass: 360.45546
• Monoisotopic Mass: 360.2062448
• SMILES: c1(n(ccn1)CCN1c2c(CC1)cccc2)c1cnc(nc1)N1CCCC1
• Canonical SMILES: C1CCN(C1)c1ncc(cn1)c1nccn1CCN1CCc2c1cccc2
• InChI: InChI=1S/C21H24N6/c1-2-6-19-17(5-1)7-11-25(19)13-14-26-12-8-22-20(26)18-15-23-21(24-16-18)27-9-3-4-10-27/h1-2,5-6,8,12,15-16H,3-4,7,9-11,13-14H2
• InChIKey: FWTNHZSSYLYSMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{2-[2-(pyrrolidin-1-yl)pyrimidin-5-yl]-1H-imidazol-1-yl}ethyl)-2,3-dihydro-1H-indole
• IUPAC Traditional name: 1-(2-{2-[2-(pyrrolidin-1-yl)pyrimidin-5-yl]imidazol-1-yl}ethyl)-2,3-dihydroindole
• Synonyms: 1-{2-[2-(2-pyrrolidin-1-ylpyrimidin-5-yl)-1H-imidazol-1-yl]ethyl}indoline

CALCULATED PROPERTIES

JChem

• Log P: 3.3219924
• Molar Refractivity: 119.4182 cm^3
• Polarizability: 40.616875 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8950644
• LogD (pH = 7.4): 3.3115146

供应商提供(Chembridge)

• Log P: 3.28
• LOG S: -4.63
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 0