3-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase ID: 536091
• Molecular Formular: C22H21N5O2
• Molecular Mass: 387.43444
• Monoisotopic Mass: 387.16952494
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N1CC(c2nc3c([nH]2)cccc3C)CCC1
• Canonical SMILES: O=C(c1cnc2n(c1=O)cccc2)N1CCCC(C1)c1[nH]c2c(n1)c(C)ccc2
• InChI: InChI=1S/C22H21N5O2/c1-14-6-4-8-17-19(14)25-20(24-17)15-7-5-10-26(13-15)21(28)16-12-23-18-9-2-3-11-27(18)22(16)29/h2-4,6,8-9,11-12,15H,5,7,10,13H2,1H3,(H,24,25)
• InChIKey: FKTYNJWCTMDZHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC Traditional name: 3-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
• Synonyms: 3-{[3-(4-methyl-1H-benzimidazol-2-yl)-1-piperidinyl]carbonyl}-4H-pyrido[1,2-a]pyrimidin-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.237623
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7723428
• LogD (pH = 7.4): 2.1072671
• Log P: 2.1140728
• Molar Refractivity: 110.6536 cm^3
• Polarizability: 42.421482 Å^3
• Polar Surface Area: 81.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.6
• LOG S: -3.39
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 2