5-{[4-(2-ethylphenyl)piperazin-1-yl]methyl}-N-(propan-2-yl)pyrimidin-2-amine

• ChemBase ID: 746985
• Molecular Formular: C20H29N5
• Molecular Mass: 339.47776
• Monoisotopic Mass: 339.24229595
• SMILES: N1(c2c(CC)cccc2)CCN(Cc2cnc(nc2)NC(C)C)CC1
• Canonical SMILES: CCc1ccccc1N1CCN(CC1)Cc1cnc(nc1)NC(C)C
• InChI: InChI=1S/C20H29N5/c1-4-18-7-5-6-8-19(18)25-11-9-24(10-12-25)15-17-13-21-20(22-14-17)23-16(2)3/h5-8,13-14,16H,4,9-12,15H2,1-3H3,(H,21,22,23)
• InChIKey: GLDQLGQJOBQXLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[4-(2-ethylphenyl)piperazin-1-yl]methyl}-N-(propan-2-yl)pyrimidin-2-amine
• IUPAC Traditional name: 5-{[4-(2-ethylphenyl)piperazin-1-yl]methyl}-N-isopropylpyrimidin-2-amine
• Synonyms: 5-{[4-(2-ethylphenyl)piperazin-1-yl]methyl}-N-isopropylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.503523
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1130698
• LogD (pH = 7.4): 3.4697618
• Log P: 3.6123092
• Molar Refractivity: 106.763 cm^3
• Polarizability: 39.559376 Å^3
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.17
• LOG S: -3.38
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 6