1-({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperazine

• ChemBase ID: 786187
• Molecular Formular: C16H16ClN7S
• Molecular Mass: 373.86314
• Monoisotopic Mass: 373.08764223
• SMILES: n1c2n(c(c1Cl)CN1CCN(c3c4c(ncn3)[nH]cc4)CC1)ccs2
• Canonical SMILES: Clc1nc2n(c1CN1CCN(CC1)c1ncnc3c1cc[nH]3)ccs2
• InChI: InChI=1S/C16H16ClN7S/c17-13-12(24-7-8-25-16(24)21-13)9-22-3-5-23(6-4-22)15-11-1-2-18-14(11)19-10-20-15/h1-2,7-8,10H,3-6,9H2,(H,18,19,20)
• InChIKey: FRHCAZXYEUOMBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperazine
• IUPAC Traditional name: 1-({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperazine
• Synonyms: 4-{4-[(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)methyl]piperazin-1-yl}-7H-pyrrolo[2,3-d]pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.561513
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9506197
• LogD (pH = 7.4): 2.3009849
• Log P: 2.3542814
• Molar Refractivity: 112.3642 cm^3
• Polarizability: 37.45113 Å^3
• Polar Surface Area: 65.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.8
• LOG S: -4.41
• Polar Surface Area: 65.35 Å^2
• Rotatable Bonds: 3