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

• ChemBase ID: 580328
• Molecular Formular: C18H21N7O2
• Molecular Mass: 367.40504
• Monoisotopic Mass: 367.17567295
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)C)CCN(c1c3c(onc3C)ncn1)CC2
• Canonical SMILES: CC(=O)N1CCc2c(C31CCN(CC3)c1ncnc3c1c(C)no3)nc[nH]2
• InChI: InChI=1S/C18H21N7O2/c1-11-14-16(21-10-22-17(14)27-23-11)24-7-4-18(5-8-24)15-13(19-9-20-15)3-6-25(18)12(2)26/h9-10H,3-8H2,1-2H3,(H,19,20)
• InChIKey: SHKCWMHWLULNJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1'-{3-methyl-[1,2]oxazolo[5,4-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'-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl)ethanone
• Synonyms: 5-acetyl-1'-(3-methylisoxazolo[5,4-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: 6
• H Donor: 1
• LogD (pH = 5.5): -0.9232814
• LogD (pH = 7.4): -0.47713846
• Log P: -0.46499687
• Molar Refractivity: 99.883 cm^3
• Polarizability: 37.074577 Å^3
• Polar Surface Area: 104.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.48
• LOG S: -2.77
• Polar Surface Area: 104.04 Å^2
• Rotatable Bonds: 1