1-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine

• ChemBase ID: 844899
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: c1(c2c(nc(n1)C)onc2C)N1CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: Cc1nc2onc(c2c(n1)N1CCN(CC1)C/C=C/c1ccccc1)C
• InChI: InChI=1S/C20H23N5O/c1-15-18-19(21-16(2)22-20(18)26-23-15)25-13-11-24(12-14-25)10-6-9-17-7-4-3-5-8-17/h3-9H,10-14H2,1-2H3/b9-6+
• InChIKey: QNANSQJKBHDANS-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine
• IUPAC Traditional name: 1-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine
• Synonyms: 3,6-dimethyl-4-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}isoxazolo[5,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.022382
• LogD (pH = 7.4): 3.5321352
• Log P: 3.7572575
• Molar Refractivity: 105.3839 cm^3
• Polarizability: 39.16777 Å^3
• Polar Surface Area: 58.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.67
• LOG S: -4.16
• Polar Surface Area: 58.29 Å^2
• Rotatable Bonds: 4