2-[2-({1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)ethyl]-6-phenyl-2,3-dihydropyridazin-3-one

• ChemBase ID: 726816
• Molecular Formular: C19H19N7O
• Molecular Mass: 361.40046
• Monoisotopic Mass: 361.16510826
• SMILES: n1n(c2c(c1C)c(ncn2)NCCn1nc(ccc1=O)c1ccccc1)C
• Canonical SMILES: Cc1nn(c2c1c(NCCn1nc(ccc1=O)c1ccccc1)ncn2)C
• InChI: InChI=1S/C19H19N7O/c1-13-17-18(21-12-22-19(17)25(2)23-13)20-10-11-26-16(27)9-8-15(24-26)14-6-4-3-5-7-14/h3-9,12H,10-11H2,1-2H3,(H,20,21,22)
• InChIKey: KBABCJAKBGHBOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-({1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)ethyl]-6-phenyl-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 2-[2-({1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}amino)ethyl]-6-phenylpyridazin-3-one
• Synonyms: 2-{2-[(1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl}-6-phenyl-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.146254
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.6085529
• LogD (pH = 7.4): 1.4389408
• Log P: 1.4745749
• Molar Refractivity: 116.6359 cm^3
• Polarizability: 38.45239 Å^3
• Polar Surface Area: 88.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.23
• LOG S: -2.88
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 5