3-chloro-5-{6-[(2-methoxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyridin-2-amine

• ChemBase ID: 655248
• Molecular Formular: C15H16ClN5O
• Molecular Mass: 317.77344
• Monoisotopic Mass: 317.10433784
• SMILES: c12nc(cc(c1cc[nH]2)c1cc(c(nc1)N)Cl)NCCOC
• Canonical SMILES: COCCNc1cc(c2cnc(c(c2)Cl)N)c2c(n1)[nH]cc2
• InChI: InChI=1S/C15H16ClN5O/c1-22-5-4-18-13-7-11(10-2-3-19-15(10)21-13)9-6-12(16)14(17)20-8-9/h2-3,6-8H,4-5H2,1H3,(H2,17,20)(H2,18,19,21)
• InChIKey: VOXHMAPJRWCEGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-{6-[(2-methoxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyridin-2-amine
• IUPAC Traditional name: 3-chloro-5-{6-[(2-methoxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyridin-2-amine
• Synonyms: 4-(6-amino-5-chloropyridin-3-yl)-N-(2-methoxyethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.027373
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.4604436
• LogD (pH = 7.4): 2.025471
• Log P: 2.0411868
• Molar Refractivity: 89.289 cm^3
• Polarizability: 34.39551 Å^3
• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.67
• LOG S: -3.8
• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 5