1'-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase ID: 854420
• Molecular Formular: C20H19N5O2
• Molecular Mass: 361.39716
• Monoisotopic Mass: 361.15387487
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N1CCC2(C(=O)Nc3c2cccc3)CC1
• Canonical SMILES: Cc1nc2n(c1C(=O)N1CCC3(CC1)C(=O)Nc1c3cccc1)cccn2
• InChI: InChI=1S/C20H19N5O2/c1-13-16(25-10-4-9-21-19(25)22-13)17(26)24-11-7-20(8-12-24)14-5-2-3-6-15(14)23-18(20)27/h2-6,9-10H,7-8,11-12H2,1H3,(H,23,27)
• InChIKey: XLQMXECJOWGGBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC Traditional name: 1'-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-1H-spiro[indole-3,4'-piperidine]-2-one
• Synonyms: 1'-[(2-methylimidazo[1,2-a]pyrimidin-3-yl)carbonyl]spiro[indole-3,4'-piperidin]-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.236344
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.38056788
• LogD (pH = 7.4): 0.38064206
• Log P: 0.38064364
• Molar Refractivity: 103.3276 cm^3
• Polarizability: 37.413128 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: 1.4
• LOG S: -3.03
• Polar Surface Area: 79.6 Å^2
• Rotatable Bonds: 1