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

• ChemBase ID: 751099
• Molecular Formular: C15H14N6S
• Molecular Mass: 310.37686
• Monoisotopic Mass: 310.10006548
• SMILES: c12c(N(Cc3cc(n[nH]3)c3sccc3)C)ncnc1[nH]cc2
• Canonical SMILES: CN(c1ncnc2c1cc[nH]2)Cc1[nH]nc(c1)c1cccs1
• InChI: InChI=1S/C15H14N6S/c1-21(15-11-4-5-16-14(11)17-9-18-15)8-10-7-12(20-19-10)13-3-2-6-22-13/h2-7,9H,8H2,1H3,(H,19,20)(H,16,17,18)
• InChIKey: RJCJSOLTNIOBAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.632241
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4871773
• LogD (pH = 7.4): 2.7880635
• Log P: 2.9773428
• Molar Refractivity: 88.3351 cm^3
• Polarizability: 33.91733 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: 3.19
• LOG S: -4.19
• Polar Surface Area: 73.49 Å^2
• Rotatable Bonds: 4