N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase ID: 472529
• Molecular Formular: C15H13N5S
• Molecular Mass: 295.36222
• Monoisotopic Mass: 295.08916644
• SMILES: c1(c(c[nH]n1)CNc1nc2[nH]ccc2cc1)c1sccc1
• Canonical SMILES: c1csc(c1)c1n[nH]cc1CNc1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C15H13N5S/c1-2-12(21-7-1)14-11(9-18-20-14)8-17-13-4-3-10-5-6-16-15(10)19-13/h1-7,9H,8H2,(H,18,20)(H2,16,17,19)
• InChIKey: OJPIKAHDPINHOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC Traditional name: N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}-1H-pyrrolo[2,3-b]pyridin-6-amine
• Synonyms: N-{[3-(2-thienyl)-1H-pyrazol-4-yl]methyl}-1H-pyrrolo[2,3-b]pyridin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.885612
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.4818566
• LogD (pH = 7.4): 3.1077678
• Log P: 3.127914
• Molar Refractivity: 85.4016 cm^3
• Polarizability: 32.974308 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 2.71
• LOG S: -3.67
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 4