N-cyclopentyl-4-{1H-pyrazolo[3,4-b]pyridin-4-yl}-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase ID: 670475
• Molecular Formular: C18H18N6
• Molecular Mass: 318.37572
• Monoisotopic Mass: 318.15929461
• SMILES: c1(c2c3c([nH]nc3)ncc2)c2c(nc(c1)NC1CCCC1)[nH]cc2
• Canonical SMILES: C1CCC(C1)Nc1cc(c2c(n1)[nH]cc2)c1ccnc2c1cn[nH]2
• InChI: InChI=1S/C18H18N6/c1-2-4-11(3-1)22-16-9-14(13-6-8-19-17(13)23-16)12-5-7-20-18-15(12)10-21-24-18/h5-11H,1-4H2,(H2,19,22,23)(H,20,21,24)
• InChIKey: HOCXEIHYAOSZBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-4-{1H-pyrazolo[3,4-b]pyridin-4-yl}-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC Traditional name: N-cyclopentyl-4-{1H-pyrazolo[3,4-b]pyridin-4-yl}-1H-pyrrolo[2,3-b]pyridin-6-amine
• Synonyms: N-cyclopentyl-4-(1H-pyrazolo[3,4-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.527155
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.3565814
• LogD (pH = 7.4): 2.7526524
• Log P: 2.7638118
• Molar Refractivity: 94.8077 cm^3
• Polarizability: 37.34037 Å^3
• Polar Surface Area: 82.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.04
• LOG S: -5.23
• Polar Surface Area: 82.28 Å^2
• Rotatable Bonds: 3