1-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperazine

• ChemBase ID: 860755
• Molecular Formular: C20H21N7
• Molecular Mass: 359.42764
• Monoisotopic Mass: 359.18584371
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CCN(Cc2n(ccc2)c2cnccc2)CC1
• Canonical SMILES: c1ccc(cn1)n1cccc1CN1CCN(CC1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C20H21N7/c1-3-16(13-21-6-1)27-8-2-4-17(27)14-25-9-11-26(12-10-25)20-18-5-7-22-19(18)23-15-24-20/h1-8,13,15H,9-12,14H2,(H,22,23,24)
• InChIKey: AQQTUDPLMJEEKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.561611
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.20322804
• LogD (pH = 7.4): 2.1084182
• Log P: 2.4539008
• Molar Refractivity: 116.6392 cm^3
• Polarizability: 40.91787 Å^3
• Polar Surface Area: 65.87 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: 1.48
• LOG S: -2.08
• Polar Surface Area: 65.87 Å^2
• Rotatable Bonds: 4