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

• ChemBase ID: 729976
• Molecular Formular: C20H25N5
• Molecular Mass: 335.446
• Monoisotopic Mass: 335.21099583
• SMILES: c12nc(cc(c1cc[nH]2)c1nc(C(C)C)ccc1)NC1CCNCC1
• Canonical SMILES: CC(c1cccc(n1)c1cc(NC2CCNCC2)nc2c1cc[nH]2)C
• InChI: InChI=1S/C20H25N5/c1-13(2)17-4-3-5-18(24-17)16-12-19(23-14-6-9-21-10-7-14)25-20-15(16)8-11-22-20/h3-5,8,11-14,21H,6-7,9-10H2,1-2H3,(H2,22,23,25)
• InChIKey: WUPUWJPUSPCHTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.843153
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.28340834
• LogD (pH = 7.4): 0.62464756
• Log P: 3.123087
• Molar Refractivity: 102.0041 cm^3
• Polarizability: 40.693684 Å^3
• Polar Surface Area: 65.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.18
• LOG S: -3.35
• Polar Surface Area: 65.63 Å^2
• Rotatable Bonds: 4