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

• ChemBase ID: 818471
• Molecular Formular: C17H18N4O2
• Molecular Mass: 310.35042
• Monoisotopic Mass: 310.14297584
• SMILES: N12C(N(C(=O)c3c(nn(c3)C)C)CCC2)c2c(C1=O)cccc2
• Canonical SMILES: Cn1nc(c(c1)C(=O)N1CCCN2C1c1ccccc1C2=O)C
• InChI: InChI=1S/C17H18N4O2/c1-11-14(10-19(2)18-11)17(23)21-9-5-8-20-15(21)12-6-3-4-7-13(12)16(20)22/h3-4,6-7,10,15H,5,8-9H2,1-2H3
• InChIKey: RCANNVXYXKAVIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 15.75958
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.89557874
• LogD (pH = 7.4): 0.8957201
• Log P: 0.8957219
• Molar Refractivity: 97.5741 cm^3
• Polarizability: 31.854746 Å^3
• Polar Surface Area: 58.44 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 1
• H Acceptors: 3
• H Donor: 0
• Log P: -0.75
• LOG S: -2.13
• Polar Surface Area: 58.44 Å^2