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

• ChemBase ID: 652546
• Molecular Formular: C17H20N6
• Molecular Mass: 308.3809
• Monoisotopic Mass: 308.17494467
• SMILES: c12nc(cc(c1cc[nH]2)c1cc(N)ccn1)NC1CCNCC1
• Canonical SMILES: Nc1ccnc(c1)c1cc(NC2CCNCC2)nc2c1cc[nH]2
• InChI: InChI=1S/C17H20N6/c18-11-1-7-20-15(9-11)14-10-16(22-12-2-5-19-6-3-12)23-17-13(14)4-8-21-17/h1,4,7-10,12,19H,2-3,5-6H2,(H2,18,20)(H2,21,22,23)
• InChIKey: XSVFGBWCMSDTKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.842197
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -3.8029742
• LogD (pH = 7.4): -2.2036831
• Log P: 0.9192686
• Molar Refractivity: 92.9116 cm^3
• Polarizability: 36.347164 Å^3
• Polar Surface Area: 91.65 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: 1.1
• LOG S: -1.38
• Polar Surface Area: 91.65 Å^2
• Rotatable Bonds: 3