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

• ChemBase ID: 592849
• Molecular Formular: C19H20N6
• Molecular Mass: 332.4023
• Monoisotopic Mass: 332.17494467
• SMILES: c1(n[nH]c2c1cccc2)c1c2c(nc(c1)NC1CCNCC1)[nH]cc2
• Canonical SMILES: N1CCC(CC1)Nc1cc(c2c(n1)[nH]cc2)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C19H20N6/c1-2-4-16-14(3-1)18(25-24-16)15-11-17(22-12-5-8-20-9-6-12)23-19-13(15)7-10-21-19/h1-4,7,10-12,20H,5-6,8-9H2,(H,24,25)(H2,21,22,23)
• InChIKey: YHMGCSJXCCKOQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.347412
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -0.992071
• LogD (pH = 7.4): -0.20737888
• Log P: 2.2889287
• Molar Refractivity: 100.3832 cm^3
• Polarizability: 40.489826 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 4
• Log P: 2.94
• LOG S: -4.24
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 3