N-cyclopentyl-4-(pyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase ID: 693514
• Molecular Formular: C16H17N5
• Molecular Mass: 279.33968
• Monoisotopic Mass: 279.14839557
• SMILES: c12nc(cc(c1cc[nH]2)c1cncnc1)NC1CCCC1
• Canonical SMILES: C1CCC(C1)Nc1cc(c2cncnc2)c2c(n1)[nH]cc2
• InChI: InChI=1S/C16H17N5/c1-2-4-12(3-1)20-15-7-14(11-8-17-10-18-9-11)13-5-6-19-16(13)21-15/h5-10,12H,1-4H2,(H2,19,20,21)
• InChIKey: LBRRSKYUQBNXMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-4-(pyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC Traditional name: N-cyclopentyl-4-(pyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• Synonyms: N-cyclopentyl-4-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.004927
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1287146
• LogD (pH = 7.4): 2.3633828
• Log P: 2.36745
• Molar Refractivity: 83.6612 cm^3
• Polarizability: 32.790356 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.35
• LOG S: -3.25
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 3