1-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperazine

• ChemBase ID: 599236
• Molecular Formular: C18H19ClFN5O
• Molecular Mass: 375.8277632
• Monoisotopic Mass: 375.12621615
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CCN(Cc2c(c(ccc2Cl)OC)F)CC1
• Canonical SMILES: COc1ccc(c(c1F)CN1CCN(CC1)c1ncnc2c1cc[nH]2)Cl
• InChI: InChI=1S/C18H19ClFN5O/c1-26-15-3-2-14(19)13(16(15)20)10-24-6-8-25(9-7-24)18-12-4-5-21-17(12)22-11-23-18/h2-5,11H,6-10H2,1H3,(H,21,22,23)
• InChIKey: YWPIXJPDRZDQJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperazine
• IUPAC Traditional name: 1-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperazine
• Synonyms: 4-[4-(6-chloro-2-fluoro-3-methoxybenzyl)piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.561514
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8567002
• LogD (pH = 7.4): 3.3200192
• Log P: 3.379129
• Molar Refractivity: 100.6506 cm^3
• Polarizability: 37.891205 Å^3
• Polar Surface Area: 57.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.28
• LOG S: -2.88
• Polar Surface Area: 57.28 Å^2
• Rotatable Bonds: 4