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

• ChemBase ID: 702459
• Molecular Formular: C18H21N5O
• Molecular Mass: 323.39224
• Monoisotopic Mass: 323.17461032
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CCN(CC1)CCOc1ccccc1
• Canonical SMILES: c1ccc(cc1)OCCN1CCN(CC1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C18H21N5O/c1-2-4-15(5-3-1)24-13-12-22-8-10-23(11-9-22)18-16-6-7-19-17(16)20-14-21-18/h1-7,14H,8-13H2,(H,19,20,21)
• InChIKey: HVTCPOGXTRNZRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.561661
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.23533373
• LogD (pH = 7.4): 2.258041
• Log P: 2.70963
• Molar Refractivity: 95.1058 cm^3
• Polarizability: 36.34212 Å^3
• Polar Surface Area: 57.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.43
• LOG S: -2.63
• Polar Surface Area: 57.28 Å^2
• Rotatable Bonds: 5