2-{[4-(5-methyl-1H-indazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino}ethan-1-ol

• ChemBase ID: 764214
• Molecular Formular: C17H17N5O
• Molecular Mass: 307.34978
• Monoisotopic Mass: 307.14331019
• SMILES: c1(n[nH]c2c1cc(cc2)C)c1c2c(nc(c1)NCCO)[nH]cc2
• Canonical SMILES: OCCNc1cc(c2c(n1)[nH]cc2)c1n[nH]c2c1cc(C)cc2
• InChI: InChI=1S/C17H17N5O/c1-10-2-3-14-13(8-10)16(22-21-14)12-9-15(18-6-7-23)20-17-11(12)4-5-19-17/h2-5,8-9,23H,6-7H2,1H3,(H,21,22)(H2,18,19,20)
• InChIKey: DMBDDWFURZXYHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(5-methyl-1H-indazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino}ethan-1-ol
• IUPAC Traditional name: 2-{[4-(5-methyl-1H-indazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino}ethanol
• Synonyms: 2-{[4-(5-methyl-1H-indazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.560822
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 2.3954477
• LogD (pH = 7.4): 2.4674845
• Log P: 2.4684901
• Molar Refractivity: 91.5603 cm^3
• Polarizability: 36.50316 Å^3
• Polar Surface Area: 89.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 4
• Log P: 2.64
• LOG S: -4.81
• Polar Surface Area: 89.62 Å^2
• Rotatable Bonds: 4