2-({5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)thiophen-3-amine

• ChemBase ID: 832662
• Molecular Formular: C17H23N5OS
• Molecular Mass: 345.46242
• Monoisotopic Mass: 345.16233138
• SMILES: c1(C(=O)N2CCC3(c4c([nH]cn4)CCN3CC)CC2)c(ccs1)N
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)c1sccc1N)nc[nH]2
• InChI: InChI=1S/C17H23N5OS/c1-2-22-7-3-13-15(20-11-19-13)17(22)5-8-21(9-6-17)16(23)14-12(18)4-10-24-14/h4,10-11H,2-3,5-9,18H2,1H3,(H,19,20)
• InChIKey: UPPDOJAGOINSHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)thiophen-3-amine
• IUPAC Traditional name: 2-({5-ethyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)thiophen-3-amine
• Synonyms: 2-[(5-ethyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)carbonyl]thiophen-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.955416
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9112971
• LogD (pH = 7.4): 0.5649881
• Log P: 1.0356181
• Molar Refractivity: 97.1023 cm^3
• Polarizability: 35.943623 Å^3
• Polar Surface Area: 78.25 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: 1.21
• LOG S: -2.75
• Polar Surface Area: 78.25 Å^2
• Rotatable Bonds: 2