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

• ChemBase ID: 858318
• Molecular Formular: C14H16N6O
• Molecular Mass: 284.31644
• Monoisotopic Mass: 284.13855916
• SMILES: c12nc(cc(c3nc(ccn3)N)c1cc[nH]2)NCCOC
• Canonical SMILES: COCCNc1cc(c2nccc(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)14-18-5-3-11(15)19-14/h2-5,8H,6-7H2,1H3,(H2,15,18,19)(H2,16,17,20)
• InChIKey: AKWNDYRPWDXXDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.628101
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.2826318
• LogD (pH = 7.4): 1.5424843
• Log P: 1.5469785
• Molar Refractivity: 93.5803 cm^3
• Polarizability: 30.955303 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: 0.33
• LOG S: -2.87
• Polar Surface Area: 101.74 Å^2
• Rotatable Bonds: 5