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

• ChemBase ID: 698991
• Molecular Formular: C14H16N6O
• Molecular Mass: 284.31644
• Monoisotopic Mass: 284.13855916
• SMILES: c12nc(cc(c1cc[nH]2)c1nc(ncc1)N)NCCOC
• Canonical SMILES: COCCNc1cc(c2ccnc(n2)N)c2c(n1)[nH]cc2
• InChI: InChI=1S/C14H16N6O/c1-21-7-6-16-12-8-10(9-2-4-17-13(9)20-12)11-3-5-18-14(15)19-11/h2-5,8H,6-7H2,1H3,(H2,15,18,19)(H2,16,17,20)
• InChIKey: RGLYZQBGOKGHRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.828614
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.0667446
• LogD (pH = 7.4): 1.1995033
• Log P: 1.201483
• Molar Refractivity: 82.5659 cm^3
• Polarizability: 31.632536 Å^3
• Polar Surface Area: 101.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.51
• LOG S: -1.71
• Polar Surface Area: 101.74 Å^2
• Rotatable Bonds: 5