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

• ChemBase ID: 673271
• Molecular Formular: C18H28N6
• Molecular Mass: 328.45512
• Monoisotopic Mass: 328.23754493
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CCC(C(N2CCN(CC2)C)C)CC1
• Canonical SMILES: CN1CCN(CC1)C(C1CCN(CC1)c1ncnc2c1cc[nH]2)C
• InChI: InChI=1S/C18H28N6/c1-14(23-11-9-22(2)10-12-23)15-4-7-24(8-5-15)18-16-3-6-19-17(16)20-13-21-18/h3,6,13-15H,4-5,7-12H2,1-2H3,(H,19,20,21)
• InChIKey: PLPKUKCCQSOYHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-[1-(1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-4-yl)ethyl]piperazine
• IUPAC Traditional name: 1-methyl-4-[1-(1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-4-yl)ethyl]piperazine
• Synonyms: 4-{4-[1-(4-methyl-1-piperazinyl)ethyl]-1-piperidinyl}-7H-pyrrolo[2,3-d]pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.574808
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.8138082
• LogD (pH = 7.4): -0.2732742
• Log P: 1.9695624
• Molar Refractivity: 99.2415 cm^3
• Polarizability: 37.922203 Å^3
• Polar Surface Area: 51.29 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: 0.95
• LOG S: -1.4
• Polar Surface Area: 51.29 Å^2
• Rotatable Bonds: 3