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

• ChemBase ID: 705398
• Molecular Formular: C17H20N6O
• Molecular Mass: 324.3803
• Monoisotopic Mass: 324.16985929
• SMILES: c1(c2c(nc(c1)NC1CCNCC1)[nH]cc2)c1c(nccn1)OC
• Canonical SMILES: COc1nccnc1c1cc(NC2CCNCC2)nc2c1cc[nH]2
• InChI: InChI=1S/C17H20N6O/c1-24-17-15(19-8-9-21-17)13-10-14(22-11-2-5-18-6-3-11)23-16-12(13)4-7-20-16/h4,7-11,18H,2-3,5-6H2,1H3,(H2,20,22,23)
• InChIKey: PMZDSBRKOXMHAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.7853985
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.2812228
• LogD (pH = 7.4): -1.528544
• Log P: 0.9673084
• Molar Refractivity: 92.831 cm^3
• Polarizability: 36.81803 Å^3
• Polar Surface Area: 87.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.82
• LOG S: -2.11
• Polar Surface Area: 87.75 Å^2
• Rotatable Bonds: 4