5-fluoro-N-methyl-2-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}pyrimidin-4-amine

• ChemBase ID: 683855
• Molecular Formular: C13H12FN5
• Molecular Mass: 257.2662832
• Monoisotopic Mass: 257.10767363
• SMILES: n1c(c2c3c(n(cc3)C)ncc2)ncc(c1NC)F
• Canonical SMILES: CNc1nc(ncc1F)c1ccnc2c1ccn2C
• InChI: InChI=1S/C13H12FN5/c1-15-12-10(14)7-17-11(18-12)8-3-5-16-13-9(8)4-6-19(13)2/h3-7H,1-2H3,(H,15,17,18)
• InChIKey: FTXQDBLEWYYCRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-N-methyl-2-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}pyrimidin-4-amine
• IUPAC Traditional name: 5-fluoro-N-methyl-2-{1-methylpyrrolo[2,3-b]pyridin-4-yl}pyrimidin-4-amine
• Synonyms: 5-fluoro-N-methyl-2-(1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.377464
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1966422
• LogD (pH = 7.4): 2.2028599
• Log P: 2.2029397
• Molar Refractivity: 82.636 cm^3
• Polarizability: 26.86393 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.89
• LOG S: -2.69
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 2