4-(1-benzofuran-2-yl)-2-[5-cyclopropyl-4-(4-ethylpiperazine-1-carbonyl)-1H-pyrazol-1-yl]pyrimidine

• ChemBase ID: 369984
• Molecular Formular: C25H26N6O2
• Molecular Mass: 442.51294
• Monoisotopic Mass: 442.2117241
• SMILES: c1(c(n(c2nc(c3oc4c(c3)cccc4)ccn2)nc1)C1CC1)C(=O)N1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1cc2c(o1)cccc2
• InChI: InChI=1S/C25H26N6O2/c1-2-29-11-13-30(14-12-29)24(32)19-16-27-31(23(19)17-7-8-17)25-26-10-9-20(28-25)22-15-18-5-3-4-6-21(18)33-22/h3-6,9-10,15-17H,2,7-8,11-14H2,1H3
• InChIKey: UPDLIHWVKYILBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-benzofuran-2-yl)-2-[5-cyclopropyl-4-(4-ethylpiperazine-1-carbonyl)-1H-pyrazol-1-yl]pyrimidine
• IUPAC Traditional name: 4-(1-benzofuran-2-yl)-2-[5-cyclopropyl-4-(4-ethylpiperazine-1-carbonyl)pyrazol-1-yl]pyrimidine
• Synonyms: 4-(1-benzofuran-2-yl)-2-{5-cyclopropyl-4-[(4-ethyl-1-piperazinyl)carbonyl]-1H-pyrazol-1-yl}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5636275
• LogD (pH = 7.4): 2.9124415
• Log P: 3.0517907
• Molar Refractivity: 126.5264 cm^3
• Polarizability: 49.708374 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.97
• LOG S: -4.78
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 4