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

• ChemBase ID: 853619
• Molecular Formular: C21H24N6O2
• Molecular Mass: 392.45426
• Monoisotopic Mass: 392.19607404
• SMILES: c1(c(n(c2nc(c3occc3)ccn2)nc1)C1CC1)C(=O)N1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccco1
• InChI: InChI=1S/C21H24N6O2/c1-2-25-9-11-26(12-10-25)20(28)16-14-23-27(19(16)15-5-6-15)21-22-8-7-17(24-21)18-4-3-13-29-18/h3-4,7-8,13-15H,2,5-6,9-12H2,1H3
• InChIKey: MLIGEVJGOJXGPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.5447496
• LogD (pH = 7.4): 1.8935635
• Log P: 2.032913
• Molar Refractivity: 110.1987 cm^3
• Polarizability: 42.18923 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: 2.59
• LOG S: -3.38
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 4