6-methyl-3-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]-3,4-dihydroquinazolin-4-one

• ChemBase ID: 763592
• Molecular Formular: C18H14N4O2
• Molecular Mass: 318.32936
• Monoisotopic Mass: 318.11167571
• SMILES: n1(c(=O)c2c(nc1)ccc(c2)C)Cc1n[nH]c(=O)c2c1cccc2
• Canonical SMILES: Cc1ccc2c(c1)c(=O)n(cn2)Cc1n[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C18H14N4O2/c1-11-6-7-15-14(8-11)18(24)22(10-19-15)9-16-12-4-2-3-5-13(12)17(23)21-20-16/h2-8,10H,9H2,1H3,(H,21,23)
• InChIKey: SLNSDUCIAFAOSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-3-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 6-methyl-3-[(4-oxo-3H-phthalazin-1-yl)methyl]quinazolin-4-one
• Synonyms: 6-methyl-3-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]quinazolin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.033186
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9952416
• LogD (pH = 7.4): 1.9980755
• Log P: 1.9982023
• Molar Refractivity: 92.2745 cm^3
• Polarizability: 32.85117 Å^3
• Polar Surface Area: 74.13 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: 1.39
• LOG S: -2.71
• Polar Surface Area: 80.64 Å^2
• Rotatable Bonds: 2