1'-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one

• ChemBase ID: 524551
• Molecular Formular: C20H19N5O2
• Molecular Mass: 361.39716
• Monoisotopic Mass: 361.15387487
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N1CC2(C(=O)Nc3c2cccc3)CCC1
• Canonical SMILES: Cc1nc2n(c1C(=O)N1CCCC3(C1)C(=O)Nc1c3cccc1)cccn2
• InChI: InChI=1S/C20H19N5O2/c1-13-16(25-11-5-9-21-19(25)22-13)17(26)24-10-4-8-20(12-24)14-6-2-3-7-15(14)23-18(20)27/h2-3,5-7,9,11H,4,8,10,12H2,1H3,(H,23,27)
• InChIKey: FKLIPOXYRGVYRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one
• IUPAC Traditional name: 1'-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-1H-spiro[indole-3,3'-piperidine]-2-one
• Synonyms: 1'-[(2-methylimidazo[1,2-a]pyrimidin-3-yl)carbonyl]spiro[indole-3,3'-piperidin]-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.179126
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5364755
• LogD (pH = 7.4): 0.53654945
• Log P: 0.53655106
• Molar Refractivity: 103.1736 cm^3
• Polarizability: 37.41296 Å^3
• Polar Surface Area: 79.6 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: 1.47
• LOG S: -3.09
• Polar Surface Area: 79.6 Å^2
• Rotatable Bonds: 1