2-methyl-5-[2-(2-{5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-6-yl}ethyl)morpholin-4-yl]-2,3-dihydropyridazin-3-one

• ChemBase ID: 590443
• Molecular Formular: C18H21N5O3
• Molecular Mass: 355.39104
• Monoisotopic Mass: 355.16443956
• SMILES: C1(=O)N(Cc2c1cccn2)CCC1CN(c2cc(=O)n(nc2)C)CCO1
• Canonical SMILES: O=C1N(CCC2OCCN(C2)c2cnn(c(=O)c2)C)Cc2c1cccn2
• InChI: InChI=1S/C18H21N5O3/c1-21-17(24)9-13(10-20-21)22-7-8-26-14(11-22)4-6-23-12-16-15(18(23)25)3-2-5-19-16/h2-3,5,9-10,14H,4,6-8,11-12H2,1H3
• InChIKey: IPXBPCCZHFDEPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-[2-(2-{5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-6-yl}ethyl)morpholin-4-yl]-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 2-methyl-5-[2-(2-{5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl}ethyl)morpholin-4-yl]pyridazin-3-one
• Synonyms: 6-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.985911
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.7822968
• LogD (pH = 7.4): -0.7817147
• Log P: -0.78170717
• Molar Refractivity: 96.9982 cm^3
• Polarizability: 35.75832 Å^3
• Polar Surface Area: 78.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.33
• LOG S: -2.82
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 4