6-{6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl}-2-(morpholin-4-yl)pyrimidin-4-amine

• ChemBase ID: 469093
• Molecular Formular: C15H17N7O
• Molecular Mass: 311.34178
• Monoisotopic Mass: 311.1494582
• SMILES: c1(nc(cc(n1)c1c2c(nc(c1)N)[nH]cc2)N)N1CCOCC1
• Canonical SMILES: Nc1nc(nc(c1)c1cc(N)nc2c1cc[nH]2)N1CCOCC1
• InChI: InChI=1S/C15H17N7O/c16-12-7-10(9-1-2-18-14(9)20-12)11-8-13(17)21-15(19-11)22-3-5-23-6-4-22/h1-2,7-8H,3-6H2,(H3,16,18,20)(H2,17,19,21)
• InChIKey: GGMAAMPHWWADTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl}-2-(morpholin-4-yl)pyrimidin-4-amine
• IUPAC Traditional name: 6-{6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl}-2-(morpholin-4-yl)pyrimidin-4-amine
• Synonyms: 4-[6-amino-2-(4-morpholinyl)-4-pyrimidinyl]-1H-pyrrolo[2,3-b]pyridin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.844164
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.43846378
• LogD (pH = 7.4): 1.3911055
• Log P: 1.4307554
• Molar Refractivity: 89.8456 cm^3
• Polarizability: 33.877235 Å^3
• Polar Surface Area: 118.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.32
• LOG S: -2.6
• Polar Surface Area: 118.97 Å^2
• Rotatable Bonds: 2