5-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-2-(pyrrolidin-1-yl)pyrimidine

• ChemBase ID: 596689
• Molecular Formular: C22H27N5O
• Molecular Mass: 377.48268
• Monoisotopic Mass: 377.22156051
• SMILES: c1(ncc(C(=O)N2CCN(CC2)C/C=C/c2ccccc2)cn1)N1CCCC1
• Canonical SMILES: O=C(c1cnc(nc1)N1CCCC1)N1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C22H27N5O/c28-21(20-17-23-22(24-18-20)27-11-4-5-12-27)26-15-13-25(14-16-26)10-6-9-19-7-2-1-3-8-19/h1-3,6-9,17-18H,4-5,10-16H2/b9-6+
• InChIKey: YZLYWKWZSMKQHV-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-2-(pyrrolidin-1-yl)pyrimidine
• IUPAC Traditional name: 5-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-2-(pyrrolidin-1-yl)pyrimidine
• Synonyms: 5-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}carbonyl)-2-pyrrolidin-1-ylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8809061
• LogD (pH = 7.4): 2.6905231
• Log P: 2.7218635
• Molar Refractivity: 114.491 cm^3
• Polarizability: 42.267494 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.41
• LOG S: -4.01
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 5