1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-{1H-pyrrolo[2,3-b]pyridin-6-yl}piperazine

• ChemBase ID: 846194
• Molecular Formular: C16H19N5S
• Molecular Mass: 313.42056
• Monoisotopic Mass: 313.13611663
• SMILES: n1c(N2CCN(Cc3nc(sc3)C)CC2)ccc2c1[nH]cc2
• Canonical SMILES: Cc1scc(n1)CN1CCN(CC1)c1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C16H19N5S/c1-12-18-14(11-22-12)10-20-6-8-21(9-7-20)15-3-2-13-4-5-17-16(13)19-15/h2-5,11H,6-10H2,1H3,(H,17,19)
• InChIKey: DXVQEGOSDAZLKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-{1H-pyrrolo[2,3-b]pyridin-6-yl}piperazine
• IUPAC Traditional name: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-{1H-pyrrolo[2,3-b]pyridin-6-yl}piperazine
• Synonyms: 6-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}-1H-pyrrolo[2,3-b]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.4991455
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3462381
• LogD (pH = 7.4): 2.3222723
• Log P: 2.359221
• Molar Refractivity: 89.4719 cm^3
• Polarizability: 34.238457 Å^3
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.21
• LOG S: -1.51
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 3