2-(5-cyclopropyl-4-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-1H-pyrazol-1-yl)-4-(furan-2-yl)pyrimidine

• ChemBase ID: 717023
• Molecular Formular: C28H28N6O2
• Molecular Mass: 480.56092
• Monoisotopic Mass: 480.22737417
• SMILES: c1(c(n(c2nc(c3occc3)ccn2)nc1)C1CC1)C(=O)N1CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: O=C(c1cnn(c1C1CC1)c1nccc(n1)c1ccco1)N1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C28H28N6O2/c35-27(33-17-15-32(16-18-33)14-4-8-21-6-2-1-3-7-21)23-20-30-34(26(23)22-10-11-22)28-29-13-12-24(31-28)25-9-5-19-36-25/h1-9,12-13,19-20,22H,10-11,14-18H2/b8-4+
• InChIKey: FJECVXRWNHQJFI-XBXARRHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-cyclopropyl-4-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-1H-pyrazol-1-yl)-4-(furan-2-yl)pyrimidine
• IUPAC Traditional name: 2-(5-cyclopropyl-4-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}pyrazol-1-yl)-4-(furan-2-yl)pyrimidine
• Synonyms: 2-[5-cyclopropyl-4-({4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}carbonyl)-1H-pyrazol-1-yl]-4-(2-furyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.146866
• LogD (pH = 7.4): 3.9772582
• Log P: 4.0104938
• Molar Refractivity: 140.3813 cm^3
• Polarizability: 53.4588 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 4.3
• LOG S: -5.79
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 7