4-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrimidin-2-amine

• ChemBase ID: 774087
• Molecular Formular: C16H18N6
• Molecular Mass: 294.35432
• Monoisotopic Mass: 294.15929461
• SMILES: c12nc(cc(c1cc[nH]2)c1nc(ncc1)N)NC1CCCC1
• Canonical SMILES: Nc1nccc(n1)c1cc(NC2CCCC2)nc2c1cc[nH]2
• InChI: InChI=1S/C16H18N6/c17-16-19-8-6-13(21-16)12-9-14(20-10-3-1-2-4-10)22-15-11(12)5-7-18-15/h5-10H,1-4H2,(H2,17,19,21)(H2,18,20,22)
• InChIKey: HVXBNJQOFOWEPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.828239
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.4711387
• LogD (pH = 7.4): 2.6012273
• Log P: 2.6031604
• Molar Refractivity: 87.9356 cm^3
• Polarizability: 33.912754 Å^3
• Polar Surface Area: 92.51 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: 2.41
• LOG S: -3.4
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 3