N-[4-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]piperidin-4-amine

• ChemBase ID: 680964
• Molecular Formular: C15H17N5S
• Molecular Mass: 299.39398
• Monoisotopic Mass: 299.12046657
• SMILES: c12nc(cc(c3nccs3)c1cc[nH]2)NC1CCNCC1
• Canonical SMILES: N1CCC(CC1)Nc1cc(c2nccs2)c2c(n1)[nH]cc2
• InChI: InChI=1S/C15H17N5S/c1-4-16-5-2-10(1)19-13-9-12(15-18-7-8-21-15)11-3-6-17-14(11)20-13/h3,6-10,16H,1-2,4-5H2,(H2,17,19,20)
• InChIKey: YBLSDQMGYMQNSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.725697
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.6291358
• LogD (pH = 7.4): -0.8794578
• Log P: 1.6163543
• Molar Refractivity: 95.9139 cm^3
• Polarizability: 33.17459 Å^3
• Polar Surface Area: 65.63 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: 2.93
• LOG S: -2.88
• Polar Surface Area: 65.63 Å^2
• Rotatable Bonds: 3