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

• ChemBase ID: 431771
• Molecular Formular: C18H21N5O
• Molecular Mass: 323.39224
• Monoisotopic Mass: 323.17461032
• SMILES: n1c2[nH]ccc2ccc1NCC(N1CCOCC1)c1ncccc1
• Canonical SMILES: O1CCN(CC1)C(c1ccccn1)CNc1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C18H21N5O/c1-2-7-19-15(3-1)16(23-9-11-24-12-10-23)13-21-17-5-4-14-6-8-20-18(14)22-17/h1-8,16H,9-13H2,(H2,20,21,22)
• InChIKey: CMALPZPQLOPGIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: 0.07
• Polar Surface Area: 66.07 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 2
• Log P: 0.79

JChem

• Molar Refractivity: 94.2199 cm^3
• Polarizability: 36.345207 Å^3
• Polar Surface Area: 66.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.506283
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.310752
• LogD (pH = 7.4): 1.8785313
• Log P: 1.8894061