1-(1'-{imidazo[1,2-a]pyrimidine-2-carbonyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl)ethan-1-one

• ChemBase ID: 738797
• Molecular Formular: C19H21N7O2
• Molecular Mass: 379.41574
• Monoisotopic Mass: 379.17567295
• SMILES: c1(nc2n(c1)cccn2)C(=O)N1CCC2(c3c([nH]cn3)CCN2C(=O)C)CC1
• Canonical SMILES: CC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1cn3c(n1)nccc3)nc[nH]2
• InChI: InChI=1S/C19H21N7O2/c1-13(27)26-8-3-14-16(22-12-21-14)19(26)4-9-24(10-5-19)17(28)15-11-25-7-2-6-20-18(25)23-15/h2,6-7,11-12H,3-5,8-10H2,1H3,(H,21,22)
• InChIKey: ASXSLSKRJJFXGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349975
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.06292
• LogD (pH = 7.4): -1.6204462
• Log P: -1.6083516
• Molar Refractivity: 103.3942 cm^3
• Polarizability: 38.044807 Å^3
• Polar Surface Area: 99.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.25
• LOG S: -2.21
• Polar Surface Area: 99.49 Å^2
• Rotatable Bonds: 1