N-[4-(5-methoxypyridin-3-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]piperidin-4-amine

• ChemBase ID: 837323
• Molecular Formular: C18H21N5O
• Molecular Mass: 323.39224
• Monoisotopic Mass: 323.17461032
• SMILES: c12nc(cc(c1cc[nH]2)c1cc(cnc1)OC)NC1CCNCC1
• Canonical SMILES: COc1cncc(c1)c1cc(NC2CCNCC2)nc2c1cc[nH]2
• InChI: InChI=1S/C18H21N5O/c1-24-14-8-12(10-20-11-14)16-9-17(22-13-2-5-19-6-3-13)23-18-15(16)4-7-21-18/h4,7-11,13,19H,2-3,5-6H2,1H3,(H2,21,22,23)
• InChIKey: PNMIBZLFZSMLLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(5-methoxypyridin-3-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]piperidin-4-amine
• IUPAC Traditional name: N-[4-(5-methoxypyridin-3-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]piperidin-4-amine
• Synonyms: 4-(5-methoxypyridin-3-yl)-N-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.025201
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.397878
• LogD (pH = 7.4): -1.2986499
• Log P: 1.2046729
• Molar Refractivity: 95.0464 cm^3
• Polarizability: 37.716923 Å^3
• Polar Surface Area: 74.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.1
• LOG S: -2.34
• Polar Surface Area: 74.86 Å^2
• Rotatable Bonds: 4