4-(furan-2-yl)-2-[5-(propan-2-yl)-4-[4-(propan-2-yl)piperazine-1-carbonyl]-1H-pyrazol-1-yl]pyrimidine

• ChemBase ID: 551343
• Molecular Formular: C22H28N6O2
• Molecular Mass: 408.49672
• Monoisotopic Mass: 408.22737417
• SMILES: c1(c(n(c2nc(c3occc3)ccn2)nc1)C(C)C)C(=O)N1CCN(CC1)C(C)C
• Canonical SMILES: CC(N1CCN(CC1)C(=O)c1cnn(c1C(C)C)c1nccc(n1)c1ccco1)C
• InChI: InChI=1S/C22H28N6O2/c1-15(2)20-17(21(29)27-11-9-26(10-12-27)16(3)4)14-24-28(20)22-23-8-7-18(25-22)19-6-5-13-30-19/h5-8,13-16H,9-12H2,1-4H3
• InChIKey: WQWAVYCRVIIFGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(furan-2-yl)-2-[5-(propan-2-yl)-4-[4-(propan-2-yl)piperazine-1-carbonyl]-1H-pyrazol-1-yl]pyrimidine
• IUPAC Traditional name: 4-(furan-2-yl)-2-[5-isopropyl-4-(4-isopropylpiperazine-1-carbonyl)pyrazol-1-yl]pyrimidine
• Synonyms: 4-(2-furyl)-2-{5-isopropyl-4-[(4-isopropyl-1-piperazinyl)carbonyl]-1H-pyrazol-1-yl}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1588778
• LogD (pH = 7.4): 2.6789818
• Log P: 2.9132137
• Molar Refractivity: 116.4197 cm^3
• Polarizability: 44.756496 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: 3.38
• LOG S: -3.29
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 3