4-[4-(morpholin-4-yl)phenyl]-N-(pyridin-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase ID: 443938
• Molecular Formular: C23H23N5O
• Molecular Mass: 385.46162
• Monoisotopic Mass: 385.19026038
• SMILES: c12nc(cc(c1cc[nH]2)c1ccc(N2CCOCC2)cc1)NCc1ncccc1
• Canonical SMILES: O1CCN(CC1)c1ccc(cc1)c1cc(NCc2ccccn2)nc2c1cc[nH]2
• InChI: InChI=1S/C23H23N5O/c1-2-9-24-18(3-1)16-26-22-15-21(20-8-10-25-23(20)27-22)17-4-6-19(7-5-17)28-11-13-29-14-12-28/h1-10,15H,11-14,16H2,(H2,25,26,27)
• InChIKey: YJVHOXPXJPFILH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(morpholin-4-yl)phenyl]-N-(pyridin-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC Traditional name: 4-[4-(morpholin-4-yl)phenyl]-N-(pyridin-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• Synonyms: 4-[4-(4-morpholinyl)phenyl]-N-(2-pyridinylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.048496
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.603137
• LogD (pH = 7.4): 3.3808022
• Log P: 3.4140744
• Molar Refractivity: 116.0203 cm^3
• Polarizability: 45.101032 Å^3
• Polar Surface Area: 66.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.39
• LOG S: -2.75
• Polar Surface Area: 66.07 Å^2
• Rotatable Bonds: 5