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

• ChemBase ID: 418230
• Molecular Formular: C24H26N6O3
• Molecular Mass: 446.50164
• Monoisotopic Mass: 446.20663872
• SMILES: c1(c(n(c2nc(c3cc4c(OCO4)cc3)ccn2)nc1)C1CC1)C(=O)N1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H26N6O3/c1-2-28-9-11-29(12-10-28)23(31)18-14-26-30(22(18)16-3-4-16)24-25-8-7-19(27-24)17-5-6-20-21(13-17)33-15-32-20/h5-8,13-14,16H,2-4,9-12,15H2,1H3
• InChIKey: JZWTUIDMTIOLEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.107736
• LogD (pH = 7.4): 2.4565504
• Log P: 2.5958998
• Molar Refractivity: 123.5747 cm^3
• Polarizability: 47.77415 Å^3
• Polar Surface Area: 85.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 2.85
• LOG S: -3.18
• Polar Surface Area: 85.61 Å^2
• Rotatable Bonds: 4