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

• ChemBase ID: 449614
• Molecular Formular: C18H21N5
• Molecular Mass: 307.39284
• Monoisotopic Mass: 307.1796957
• SMILES: c1(c2c(nc(cc2)C)N)c2c(nc(c1)NC1CCCC1)[nH]cc2
• Canonical SMILES: Cc1ccc(c(n1)N)c1cc(NC2CCCC2)nc2c1cc[nH]2
• InChI: InChI=1S/C18H21N5/c1-11-6-7-13(17(19)21-11)15-10-16(22-12-4-2-3-5-12)23-18-14(15)8-9-20-18/h6-10,12H,2-5H2,1H3,(H2,19,21)(H2,20,22,23)
• InChIKey: UILRVABIEZTUSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.00733
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.0425428
• LogD (pH = 7.4): 2.7655392
• Log P: 2.9701896
• Molar Refractivity: 94.4454 cm^3
• Polarizability: 36.591206 Å^3
• Polar Surface Area: 79.62 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: 3.75
• LOG S: -4.64
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 3