1-(2-propyl-1,3-thiazole-4-carbonyl)-1H,2H,3H,4H,6H,10bH-pyrimido[2,1-a]isoindol-6-one

• ChemBase ID: 588392
• Molecular Formular: C18H19N3O2S
• Molecular Mass: 341.42736
• Monoisotopic Mass: 341.11979786
• SMILES: N12C(N(C(=O)c3nc(sc3)CCC)CCC2)c2c(C1=O)cccc2
• Canonical SMILES: CCCc1scc(n1)C(=O)N1CCCN2C1c1ccccc1C2=O
• InChI: InChI=1S/C18H19N3O2S/c1-2-6-15-19-14(11-24-15)18(23)21-10-5-9-20-16(21)12-7-3-4-8-13(12)17(20)22/h3-4,7-8,11,16H,2,5-6,9-10H2,1H3
• InChIKey: OHBUJWDJGNPZMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-propyl-1,3-thiazole-4-carbonyl)-1H,2H,3H,4H,6H,10bH-pyrimido[2,1-a]isoindol-6-one
• IUPAC Traditional name: 1-(2-propyl-1,3-thiazole-4-carbonyl)-2H,3H,4H,10bH-pyrimido[2,1-a]isoindol-6-one
• Synonyms: 1-[(2-propyl-1,3-thiazol-4-yl)carbonyl]-1,3,4,10b-tetrahydropyrimido[2,1-a]isoindol-6(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.72572
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6493018
• LogD (pH = 7.4): 2.649304
• Log P: 2.6493042
• Molar Refractivity: 92.5842 cm^3
• Polarizability: 34.758842 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.37
• LOG S: -2.01
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 3