4-(2H-1,3-benzodioxol-5-yl)-2-[4-(4-ethylpiperazine-1-carbonyl)-5-(furan-2-yl)-1H-pyrazol-1-yl]pyrimidine

• ChemBase ID: 703370
• Molecular Formular: C25H24N6O4
• Molecular Mass: 472.49586
• Monoisotopic Mass: 472.18590328
• SMILES: c1(c(n(c2nc(c3cc4c(OCO4)cc3)ccn2)nc1)c1occc1)C(=O)N1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)C(=O)c1cnn(c1c1ccco1)c1nccc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H24N6O4/c1-2-29-9-11-30(12-10-29)24(32)18-15-27-31(23(18)21-4-3-13-33-21)25-26-8-7-19(28-25)17-5-6-20-22(14-17)35-16-34-20/h3-8,13-15H,2,9-12,16H2,1H3
• InChIKey: GMWAXPZWNXAELB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2H-1,3-benzodioxol-5-yl)-2-[4-(4-ethylpiperazine-1-carbonyl)-5-(furan-2-yl)-1H-pyrazol-1-yl]pyrimidine
• IUPAC Traditional name: 4-(2H-1,3-benzodioxol-5-yl)-2-[4-(4-ethylpiperazine-1-carbonyl)-5-(furan-2-yl)pyrazol-1-yl]pyrimidine
• Synonyms: 4-(1,3-benzodioxol-5-yl)-2-[4-[(4-ethyl-1-piperazinyl)carbonyl]-5-(2-furyl)-1H-pyrazol-1-yl]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.0140471
• LogD (pH = 7.4): 2.4302843
• Log P: 2.6000423
• Molar Refractivity: 128.6362 cm^3
• Polarizability: 50.87725 Å^3
• Polar Surface Area: 98.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 9
• H Donor: 0
• Log P: 3.62
• LOG S: -3.23
• Polar Surface Area: 98.75 Å^2
• Rotatable Bonds: 4