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

• ChemBase ID: 665272
• Molecular Formular: C17H20N6
• Molecular Mass: 308.3809
• Monoisotopic Mass: 308.17494467
• SMILES: c1(c2c(nc(c1)NC1CCNCC1)[nH]cc2)c1c(N)ccnc1
• Canonical SMILES: Nc1ccncc1c1cc(NC2CCNCC2)nc2c1cc[nH]2
• InChI: InChI=1S/C17H20N6/c18-15-4-7-20-10-14(15)13-9-16(22-11-1-5-19-6-2-11)23-17-12(13)3-8-21-17/h3-4,7-11,19H,1-2,5-6H2,(H2,18,20)(H2,21,22,23)
• InChIKey: DWGCBSTUEFEZCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.008302
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -4.0302505
• LogD (pH = 7.4): -2.7593055
• Log P: 0.53341824
• Molar Refractivity: 93.2836 cm^3
• Polarizability: 36.342125 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: 1.42
• LOG S: -1.65
• Polar Surface Area: 91.65 Å^2
• Rotatable Bonds: 3