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

• ChemBase ID: 743426
• Molecular Formular: C18H21N5
• Molecular Mass: 307.39284
• Monoisotopic Mass: 307.1796957
• SMILES: c1(c2c(nc(c1)NC1CCNCC1)[nH]cc2)c1c(ccnc1)C
• Canonical SMILES: Cc1ccncc1c1cc(NC2CCNCC2)nc2c1cc[nH]2
• InChI: InChI=1S/C18H21N5/c1-12-2-6-20-11-16(12)15-10-17(22-13-3-7-19-8-4-13)23-18-14(15)5-9-21-18/h2,5-6,9-11,13,19H,3-4,7-8H2,1H3,(H2,21,22,23)
• InChIKey: QPXSIQYPERMWJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.024321
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.9250609
• LogD (pH = 7.4): -0.6338178
• Log P: 1.8757656
• Molar Refractivity: 93.6244 cm^3
• Polarizability: 36.994846 Å^3
• Polar Surface Area: 65.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.36
• LOG S: -2.45
• Polar Surface Area: 65.63 Å^2
• Rotatable Bonds: 3