3-(6-{[2-(dimethylamino)ethyl]amino}-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-methyl-6H,7H-pyrazolo[1,5-d][1,2,4]triazin-7-one

• ChemBase ID: 622993
• Molecular Formular: C17H20N8O
• Molecular Mass: 352.3937
• Monoisotopic Mass: 352.1760073
• SMILES: n12c(c(c(n1)C)c1c3c(nc(c1)NCCN(C)C)[nH]cc3)cn[nH]c2=O
• Canonical SMILES: CN(CCNc1cc(c2c(n1)[nH]cc2)c1c(C)nn2c1cn[nH]c2=O)C
• InChI: InChI=1S/C17H20N8O/c1-10-15(13-9-20-22-17(26)25(13)23-10)12-8-14(18-6-7-24(2)3)21-16-11(12)4-5-19-16/h4-5,8-9H,6-7H2,1-3H3,(H,22,26)(H2,18,19,21)
• InChIKey: MSKAJGSEBUODGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-{[2-(dimethylamino)ethyl]amino}-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-methyl-6H,7H-pyrazolo[1,5-d][1,2,4]triazin-7-one
• IUPAC Traditional name: 3-(6-{[2-(dimethylamino)ethyl]amino}-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-methyl-6H-pyrazolo[1,5-d][1,2,4]triazin-7-one
• Synonyms: 3-(6-{[2-(dimethylamino)ethyl]amino}-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-methylpyrazolo[1,5-d][1,2,4]triazin-7(6H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.0673485
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.278378
• LogD (pH = 7.4): -0.5882301
• Log P: 0.82459134
• Molar Refractivity: 101.7473 cm^3
• Polarizability: 38.395554 Å^3
• Polar Surface Area: 103.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.4
• LOG S: -2.11
• Polar Surface Area: 107.0 Å^2
• Rotatable Bonds: 5