1-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]-1H,2H,3H,4H,6H,10bH-pyrimido[2,1-a]isoindol-6-one

• ChemBase ID: 484962
• Molecular Formular: C20H20N6O2
• Molecular Mass: 376.4118
• Monoisotopic Mass: 376.16477391
• SMILES: N12C(N(C(=O)c3nc4n(c(c3)C(C)C)ncn4)CCC2)c2c(C1=O)cccc2
• Canonical SMILES: O=C(N1CCCN2C1c1ccccc1C2=O)c1cc(C(C)C)n2c(n1)ncn2
• InChI: InChI=1S/C20H20N6O2/c1-12(2)16-10-15(23-20-21-11-22-26(16)20)19(28)25-9-5-8-24-17(25)13-6-3-4-7-14(13)18(24)27/h3-4,6-7,10-12,17H,5,8-9H2,1-2H3
• InChIKey: KWQFHKYFBLAUOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]-1H,2H,3H,4H,6H,10bH-pyrimido[2,1-a]isoindol-6-one
• IUPAC Traditional name: 1-{7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl}-2H,3H,4H,10bH-pyrimido[2,1-a]isoindol-6-one
• Synonyms: 1-[(7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)carbonyl]-1,3,4,10b-tetrahydropyrimido[2,1-a]isoindol-6(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.7262
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.0487046
• LogD (pH = 7.4): 2.0487053
• Log P: 2.0487053
• Molar Refractivity: 115.3994 cm^3
• Polarizability: 38.17826 Å^3
• Polar Surface Area: 83.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.73
• LOG S: -2.63
• Polar Surface Area: 83.7 Å^2
• Rotatable Bonds: 2