7-{6-[(2-methoxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-3H,4H,5H-pyridazino[4,5-b]indol-4-one

• ChemBase ID: 573969
• Molecular Formular: C20H18N6O2
• Molecular Mass: 374.39592
• Monoisotopic Mass: 374.14912385
• SMILES: c12c(c3c([nH]1)cc(c1c4c(nc(c1)NCCOC)[nH]cc4)cc3)cn[nH]c2=O
• Canonical SMILES: COCCNc1cc(c2ccc3c(c2)[nH]c2c3cn[nH]c2=O)c2c(n1)[nH]cc2
• InChI: InChI=1S/C20H18N6O2/c1-28-7-6-21-17-9-14(13-4-5-22-19(13)25-17)11-2-3-12-15-10-23-26-20(27)18(15)24-16(12)8-11/h2-5,8-10,24H,6-7H2,1H3,(H,26,27)(H2,21,22,25)
• InChIKey: ZSFYVTLGZCIRCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{6-[(2-methoxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-3H,4H,5H-pyridazino[4,5-b]indol-4-one
• IUPAC Traditional name: 7-{6-[(2-methoxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-3H,5H-pyridazino[4,5-b]indol-4-one
• Synonyms: 7-{6-[(2-methoxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-3,5-dihydro-4H-pyridazino[4,5-b]indol-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.286368
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.3116835
• LogD (pH = 7.4): 1.9061015
• Log P: 1.9246892
• Molar Refractivity: 108.7107 cm^3
• Polarizability: 42.160866 Å^3
• Polar Surface Area: 107.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 0.8
• LOG S: -3.72
• Polar Surface Area: 111.48 Å^2
• Rotatable Bonds: 5