N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase ID: 703487
• Molecular Formular: C15H16N4S
• Molecular Mass: 284.37934
• Monoisotopic Mass: 284.10956753
• SMILES: n1c2c(sc1CNc1nc3[nH]ccc3cc1)CCCC2
• Canonical SMILES: C1CCc2c(C1)sc(n2)CNc1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C15H16N4S/c1-2-4-12-11(3-1)18-14(20-12)9-17-13-6-5-10-7-8-16-15(10)19-13/h5-8H,1-4,9H2,(H2,16,17,19)
• InChIKey: UNEZGQUEUKGLAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC Traditional name: N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• Synonyms: N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.5046215
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.573805
• LogD (pH = 7.4): 3.1849422
• Log P: 3.204075
• Molar Refractivity: 81.592 cm^3
• Polarizability: 30.79013 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.61
• LOG S: -4.36
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 3