4-(2,5-dimethoxyphenyl)-2-{4-[4-(2-methoxyethyl)piperazine-1-carbonyl]-5-methyl-1H-pyrazol-1-yl}pyrimidine

• ChemBase ID: 563404
• Molecular Formular: C24H30N6O4
• Molecular Mass: 466.5328
• Monoisotopic Mass: 466.23285347
• SMILES: c1(c(n(c2nc(c3c(ccc(c3)OC)OC)ccn2)nc1)C)C(=O)N1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCN(CC1)C(=O)c1cnn(c1C)c1nccc(n1)c1cc(OC)ccc1OC
• InChI: InChI=1S/C24H30N6O4/c1-17-20(23(31)29-11-9-28(10-12-29)13-14-32-2)16-26-30(17)24-25-8-7-21(27-24)19-15-18(33-3)5-6-22(19)34-4/h5-8,15-16H,9-14H2,1-4H3
• InChIKey: UAPBDRHYBNBPNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,5-dimethoxyphenyl)-2-{4-[4-(2-methoxyethyl)piperazine-1-carbonyl]-5-methyl-1H-pyrazol-1-yl}pyrimidine
• IUPAC Traditional name: 4-(2,5-dimethoxyphenyl)-2-{4-[4-(2-methoxyethyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl}pyrimidine
• Synonyms: 4-(2,5-dimethoxyphenyl)-2-(4-{[4-(2-methoxyethyl)-1-piperazinyl]carbonyl}-5-methyl-1H-pyrazol-1-yl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 0.6621363
• LogD (pH = 7.4): 1.7603449
• Log P: 1.8297709
• Molar Refractivity: 129.8357 cm^3
• Polarizability: 49.935966 Å^3
• Polar Surface Area: 94.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 9
• H Donor: 0
• Log P: 1.79
• LOG S: -2.23
• Polar Surface Area: 94.84 Å^2
• Rotatable Bonds: 5