6-({1,2-dihydrospiro[indole-3,4'-piperidine]-1'-yl}carbonyl)-3-ethyl-3H-imidazo[4,5-b]pyridin-2-amine

• ChemBase ID: 562106
• Molecular Formular: C21H24N6O
• Molecular Mass: 376.45486
• Monoisotopic Mass: 376.20115942
• SMILES: n1(c(nc2c1ncc(C(=O)N1CCC3(c4c(NC3)cccc4)CC1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)N1CCC2(CC1)CNc1c2cccc1
• InChI: InChI=1S/C21H24N6O/c1-2-27-18-17(25-20(27)22)11-14(12-23-18)19(28)26-9-7-21(8-10-26)13-24-16-6-4-3-5-15(16)21/h3-6,11-12,24H,2,7-10,13H2,1H3,(H2,22,25)
• InChIKey: DGDZYUDKZAZLQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-({1,2-dihydrospiro[indole-3,4'-piperidine]-1'-yl}carbonyl)-3-ethyl-3H-imidazo[4,5-b]pyridin-2-amine
• IUPAC Traditional name: 6-({1,2-dihydrospiro[indole-3,4'-piperidine]-1'-yl}carbonyl)-3-ethylimidazo[4,5-b]pyridin-2-amine
• Synonyms: 6-(1,2-dihydro-1'H-spiro[indole-3,4'-piperidin]-1'-ylcarbonyl)-3-ethyl-3H-imidazo[4,5-b]pyridin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3730379
• LogD (pH = 7.4): 1.4242374
• Log P: 1.4249145
• Molar Refractivity: 110.4229 cm^3
• Polarizability: 40.985954 Å^3
• Polar Surface Area: 89.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.78
• LOG S: -3.74
• Polar Surface Area: 89.07 Å^2
• Rotatable Bonds: 2