N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase ID: 627774
• Molecular Formular: C13H15N5S
• Molecular Mass: 273.3567
• Monoisotopic Mass: 273.10481651
• SMILES: c1(c(snn1)CNc1nc2[nH]ccc2cc1)C(C)C
• Canonical SMILES: CC(c1nnsc1CNc1ccc2c(n1)[nH]cc2)C
• InChI: InChI=1S/C13H15N5S/c1-8(2)12-10(19-18-17-12)7-15-11-4-3-9-5-6-14-13(9)16-11/h3-6,8H,7H2,1-2H3,(H2,14,15,16)
• InChIKey: NPQDDJDBYMZTAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC Traditional name: N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-6-amine
• Synonyms: N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.505257
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4692824
• LogD (pH = 7.4): 3.089797
• Log P: 3.1095755
• Molar Refractivity: 77.9351 cm^3
• Polarizability: 28.916029 Å^3
• Polar Surface Area: 66.49 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: 2.78
• LOG S: -3.56
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 4