N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

• ChemBase ID: 725897
• Molecular Formular: C17H15FN6
• Molecular Mass: 322.3396032
• Monoisotopic Mass: 322.13422273
• SMILES: c1(c([nH]nc1)c1ccc(cc1)F)CN(c1c2c(ncn1)[nH]cc2)C
• Canonical SMILES: Fc1ccc(cc1)c1[nH]ncc1CN(c1ncnc2c1cc[nH]2)C
• InChI: InChI=1S/C17H15FN6/c1-24(17-14-6-7-19-16(14)20-10-21-17)9-12-8-22-23-15(12)11-2-4-13(18)5-3-11/h2-8,10H,9H2,1H3,(H,22,23)(H,19,20,21)
• InChIKey: NWRVHZDSIHIJPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: N-{[3-(4-fluorophenyl)-2H-pyrazol-4-yl]methyl}-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• Synonyms: N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.583814
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4616438
• LogD (pH = 7.4): 2.7649848
• Log P: 2.9570465
• Molar Refractivity: 92.0336 cm^3
• Polarizability: 34.888123 Å^3
• Polar Surface Area: 73.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.17
• LOG S: -4.25
• Polar Surface Area: 73.49 Å^2
• Rotatable Bonds: 4