1-(1'-{thieno[3,2-d]pyrimidin-4-yl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl)ethan-1-one

• ChemBase ID: 643682
• Molecular Formular: C18H20N6OS
• Molecular Mass: 368.456
• Monoisotopic Mass: 368.14193029
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)C)CCN(c1c3sccc3ncn1)CC2
• Canonical SMILES: CC(=O)N1CCc2c(C31CCN(CC3)c1ncnc3c1scc3)nc[nH]2
• InChI: InChI=1S/C18H20N6OS/c1-12(25)24-6-2-14-16(21-10-20-14)18(24)4-7-23(8-5-18)17-15-13(3-9-26-15)19-11-22-17/h3,9-11H,2,4-8H2,1H3,(H,20,21)
• InChIKey: BYXXEZULORJZMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1'-{thieno[3,2-d]pyrimidin-4-yl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl)ethan-1-one
• IUPAC Traditional name: 1-(1'-{thieno[3,2-d]pyrimidin-4-yl}-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl)ethanone
• Synonyms: 5-acetyl-1'-thieno[3,2-d]pyrimidin-4-yl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349976
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.4526225
• LogD (pH = 7.4): 0.90243375
• Log P: 0.9146227
• Molar Refractivity: 100.5373 cm^3
• Polarizability: 38.59265 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.81
• LOG S: -3.43
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 1