1-{4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbonyl}-1H,2H,3H,4H,6H,10bH-pyrimido[2,1-a]isoindol-6-one

• ChemBase ID: 720354
• Molecular Formular: C20H16N4O3
• Molecular Mass: 360.36604
• Monoisotopic Mass: 360.12224039
• SMILES: N12C(N(C(=O)c3c(=O)n4c(nc3)cccc4)CCC2)c2c(C1=O)cccc2
• Canonical SMILES: O=C1c2ccccc2C2N1CCCN2C(=O)c1cnc2n(c1=O)cccc2
• InChI: InChI=1S/C20H16N4O3/c25-18-14-7-2-1-6-13(14)17-23(18)10-5-11-24(17)20(27)15-12-21-16-8-3-4-9-22(16)19(15)26/h1-4,6-9,12,17H,5,10-11H2
• InChIKey: RPFGFCXWFZJLFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbonyl}-1H,2H,3H,4H,6H,10bH-pyrimido[2,1-a]isoindol-6-one
• IUPAC Traditional name: 1-{4-oxopyrido[1,2-a]pyrimidine-3-carbonyl}-2H,3H,4H,10bH-pyrimido[2,1-a]isoindol-6-one
• Synonyms: 1-[(4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl)carbonyl]-1,3,4,10b-tetrahydropyrimido[2,1-a]isoindol-6(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.741259
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8309721
• LogD (pH = 7.4): 0.8309723
• Log P: 0.8309724
• Molar Refractivity: 99.7684 cm^3
• Polarizability: 36.63038 Å^3
• Polar Surface Area: 73.29 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.49
• LOG S: -2.72
• Polar Surface Area: 74.99 Å^2
• Rotatable Bonds: 1