2-({[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]amino}methyl)-3,4-dihydroquinazolin-4-one

• ChemBase ID: 865852
• Molecular Formular: C17H15N7O
• Molecular Mass: 333.3473
• Monoisotopic Mass: 333.13380814
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CNc1nnc(c2n(ccn2)C)cc1
• Canonical SMILES: Cn1ccnc1c1ccc(nn1)NCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C17H15N7O/c1-24-9-8-18-16(24)13-6-7-14(23-22-13)19-10-15-20-12-5-3-2-4-11(12)17(25)21-15/h2-9H,10H2,1H3,(H,19,23)(H,20,21,25)
• InChIKey: OUFCTIKIVLPGNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]amino}methyl)-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 2-({[6-(1-methylimidazol-2-yl)pyridazin-3-yl]amino}methyl)-3H-quinazolin-4-one
• Synonyms: 2-({[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]amino}methyl)quinazolin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.654041
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.8319022
• LogD (pH = 7.4): 0.83148116
• Log P: 0.8336352
• Molar Refractivity: 107.6836 cm^3
• Polarizability: 34.63227 Å^3
• Polar Surface Area: 97.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.55
• LOG S: -2.1
• Polar Surface Area: 101.38 Å^2
• Rotatable Bonds: 4