1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperazine

• ChemBase ID: 403973
• Molecular Formular: C18H21N5O
• Molecular Mass: 323.39224
• Monoisotopic Mass: 323.17461032
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CCN(C/C(=C/c2occc2)/C)CC1
• Canonical SMILES: C/C(=C\c1ccco1)/CN1CCN(CC1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C18H21N5O/c1-14(11-15-3-2-10-24-15)12-22-6-8-23(9-7-22)18-16-4-5-19-17(16)20-13-21-18/h2-5,10-11,13H,6-9,12H2,1H3,(H,19,20,21)/b14-11+
• InChIKey: DJHYEINKILSXTH-SDNWHVSQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperazine
• IUPAC Traditional name: 1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperazine
• Synonyms: 4-{4-[(2E)-3-(2-furyl)-2-methylprop-2-en-1-yl]piperazin-1-yl}-7H-pyrrolo[2,3-d]pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.561567
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.38602692
• LogD (pH = 7.4): 2.465449
• Log P: 2.7035773
• Molar Refractivity: 96.1577 cm^3
• Polarizability: 36.044056 Å^3
• Polar Surface Area: 61.19 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: 2.99
• LOG S: -3.1
• Polar Surface Area: 61.19 Å^2
• Rotatable Bonds: 4