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

• ChemBase ID: 771095
• Molecular Formular: C24H22N6O4
• Molecular Mass: 458.46928
• Monoisotopic Mass: 458.17025321
• SMILES: c1(c(n(c2nc(c3cc4c(OCO4)cc3)ccn2)nc1)c1occc1)C(=O)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)c1cnn(c1c1ccco1)c1nccc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H22N6O4/c1-28-8-10-29(11-9-28)23(31)17-14-26-30(22(17)20-3-2-12-32-20)24-25-7-6-18(27-24)16-4-5-19-21(13-16)34-15-33-19/h2-7,12-14H,8-11,15H2,1H3
• InChIKey: XWVAGKFVHDSLDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.9109988
• LogD (pH = 7.4): 2.1429985
• Log P: 2.2432342
• Molar Refractivity: 123.8876 cm^3
• Polarizability: 49.036488 Å^3
• Polar Surface Area: 98.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 9
• H Donor: 0
• Log P: 3.09
• LOG S: -2.87
• Polar Surface Area: 98.75 Å^2
• Rotatable Bonds: 4