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

• ChemBase ID: 482965
• Molecular Formular: C15H18N6O2
• Molecular Mass: 314.34242
• Monoisotopic Mass: 314.14912385
• SMILES: c12nc(cc(c3nc(nc(c3)OC)N)c1cc[nH]2)NCCOC
• Canonical SMILES: COCCNc1nc2[nH]ccc2c(c1)c1cc(OC)nc(n1)N
• InChI: InChI=1S/C15H18N6O2/c1-22-6-5-17-12-7-10(9-3-4-18-14(9)20-12)11-8-13(23-2)21-15(16)19-11/h3-4,7-8H,5-6H2,1-2H3,(H2,16,19,21)(H2,17,18,20)
• InChIKey: LAJXASAEHJGHQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-6-{6-[(2-methoxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyrimidin-2-amine
• IUPAC Traditional name: 4-methoxy-6-{6-[(2-methoxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyrimidin-2-amine
• Synonyms: 4-(2-amino-6-methoxypyrimidin-4-yl)-N-(2-methoxyethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.8099
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 1.5123544
• LogD (pH = 7.4): 1.6364303
• Log P: 1.6382693
• Molar Refractivity: 89.3426 cm^3
• Polarizability: 34.151115 Å^3
• Polar Surface Area: 110.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.18
• LOG S: -2.5
• Polar Surface Area: 110.97 Å^2
• Rotatable Bonds: 6