4-(4-methoxyphenyl)-6-(pyridazine-3-carbonyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-2-amine

• ChemBase ID: 456146
• Molecular Formular: C18H16N6O2
• Molecular Mass: 348.35864
• Monoisotopic Mass: 348.13347378
• SMILES: N1(C(=O)c2nnccc2)Cc2c(nc(nc2c2ccc(cc2)OC)N)C1
• Canonical SMILES: COc1ccc(cc1)c1nc(N)nc2c1CN(C2)C(=O)c1cccnn1
• InChI: InChI=1S/C18H16N6O2/c1-26-12-6-4-11(5-7-12)16-13-9-24(10-15(13)21-18(19)22-16)17(25)14-3-2-8-20-23-14/h2-8H,9-10H2,1H3,(H2,19,21,22)
• InChIKey: KJOXSQCTBFIODM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxyphenyl)-6-(pyridazine-3-carbonyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-2-amine
• IUPAC Traditional name: 4-(4-methoxyphenyl)-6-(pyridazine-3-carbonyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-2-amine
• Synonyms: 4-(4-methoxyphenyl)-6-(pyridazin-3-ylcarbonyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.35979
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.81669855
• LogD (pH = 7.4): 0.818549
• Log P: 0.81857264
• Molar Refractivity: 97.4473 cm^3
• Polarizability: 36.74357 Å^3
• Polar Surface Area: 107.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.94
• LOG S: -2.25
• Polar Surface Area: 107.12 Å^2
• Rotatable Bonds: 3