4-(6-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}pyrimidin-4-yl)morpholine

• ChemBase ID: 700153
• Molecular Formular: C16H17N5O
• Molecular Mass: 295.33908
• Monoisotopic Mass: 295.14331019
• SMILES: c12c(ccn1C)c(c1cc(N3CCOCC3)ncn1)ccn2
• Canonical SMILES: Cn1ccc2c1nccc2c1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C16H17N5O/c1-20-5-3-13-12(2-4-17-16(13)20)14-10-15(19-11-18-14)21-6-8-22-9-7-21/h2-5,10-11H,6-9H2,1H3
• InChIKey: GTRFWMQZCRBRIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(6-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}pyrimidin-4-yl)morpholine
• IUPAC Traditional name: 4-(6-{1-methylpyrrolo[2,3-b]pyridin-4-yl}pyrimidin-4-yl)morpholine
• Synonyms: 1-methyl-4-[6-(4-morpholinyl)-4-pyrimidinyl]-1H-pyrrolo[2,3-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.0009656
• LogD (pH = 7.4): 2.0385401
• Log P: 2.0390399
• Molar Refractivity: 85.082 cm^3
• Polarizability: 33.373615 Å^3
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.63
• LOG S: -2.75
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 2