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

• ChemBase ID: 418315
• Molecular Formular: C16H14N6S
• Molecular Mass: 322.38756
• Monoisotopic Mass: 322.10006548
• SMILES: s1c(nnc1N)c1ccc(c2c3c(nc(c2)NC)[nH]cc3)cc1
• Canonical SMILES: CNc1cc(c2ccc(cc2)c2nnc(s2)N)c2c(n1)[nH]cc2
• InChI: InChI=1S/C16H14N6S/c1-18-13-8-12(11-6-7-19-14(11)20-13)9-2-4-10(5-3-9)15-21-22-16(17)23-15/h2-8H,1H3,(H2,17,22)(H2,18,19,20)
• InChIKey: GZDWSRLHODRSOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.645936
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.9638513
• LogD (pH = 7.4): 2.5724154
• Log P: 2.591399
• Molar Refractivity: 105.1902 cm^3
• Polarizability: 36.22968 Å^3
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.9
• LOG S: -4.02
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 3