2-[4-(4-cyclopentylpiperazine-1-carbonyl)-5-methyl-1H-pyrazol-1-yl]-4-(2,5-dimethoxyphenyl)pyrimidine

• ChemBase ID: 367407
• Molecular Formular: C26H32N6O3
• Molecular Mass: 476.57068
• Monoisotopic Mass: 476.25358891
• SMILES: c1(c(n(c2nc(c3c(ccc(c3)OC)OC)ccn2)nc1)C)C(=O)N1CCN(CC1)C1CCCC1
• Canonical SMILES: COc1ccc(cc1c1ccnc(n1)n1ncc(c1C)C(=O)N1CCN(CC1)C1CCCC1)OC
• InChI: InChI=1S/C26H32N6O3/c1-18-22(25(33)31-14-12-30(13-15-31)19-6-4-5-7-19)17-28-32(18)26-27-11-10-23(29-26)21-16-20(34-2)8-9-24(21)35-3/h8-11,16-17,19H,4-7,12-15H2,1-3H3
• InChIKey: FGVITJIHEPLGEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.0340283
• LogD (pH = 7.4): 2.7440531
• Log P: 3.2314484
• Molar Refractivity: 135.2054 cm^3
• Polarizability: 52.190117 Å^3
• Polar Surface Area: 85.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 3.0
• LOG S: -3.92
• Polar Surface Area: 85.61 Å^2
• Rotatable Bonds: 4