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

• ChemBase ID: 340973
• Molecular Formular: C16H19N5
• Molecular Mass: 281.35556
• Monoisotopic Mass: 281.16404563
• SMILES: c1(nc([nH]c1)C)c1c2c(nc(c1)NC1CCCC1)[nH]cc2
• Canonical SMILES: Cc1[nH]cc(n1)c1cc(NC2CCCC2)nc2c1cc[nH]2
• InChI: InChI=1S/C16H19N5/c1-10-18-9-14(19-10)13-8-15(20-11-4-2-3-5-11)21-16-12(13)6-7-17-16/h6-9,11H,2-5H2,1H3,(H,18,19)(H2,17,20,21)
• InChIKey: USBMJKRWFGQRIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.886151
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.6805843
• LogD (pH = 7.4): 2.6344714
• Log P: 2.6814053
• Molar Refractivity: 84.0204 cm^3
• Polarizability: 33.15557 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 3.05
• LOG S: -3.86
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 3