2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]ethan-1-one

• ChemBase ID: 416469
• Molecular Formular: C20H29N5O2
• Molecular Mass: 371.47656
• Monoisotopic Mass: 371.23212519
• SMILES: c1(C(C(=O)N2CC(N(c3c(OC)cccc3)CC2)(C)C)N)c([nH]nc1C)C
• Canonical SMILES: COc1ccccc1N1CCN(CC1(C)C)C(=O)C(c1c(C)n[nH]c1C)N
• InChI: InChI=1S/C20H29N5O2/c1-13-17(14(2)23-22-13)18(21)19(26)24-10-11-25(20(3,4)12-24)15-8-6-7-9-16(15)27-5/h6-9,18H,10-12,21H2,1-5H3,(H,22,23)
• InChIKey: OKILOGBYFDWHJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]ethanone
• Synonyms: 1-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-2-oxoethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.927892
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.51221216
• LogD (pH = 7.4): 1.0527747
• Log P: 1.3421991
• Molar Refractivity: 107.4743 cm^3
• Polarizability: 40.649433 Å^3
• Polar Surface Area: 87.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.14
• LOG S: -3.74
• Polar Surface Area: 87.48 Å^2
• Rotatable Bonds: 4