2-ethyl-5-{[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl}pyrimidine

• ChemBase ID: 755084
• Molecular Formular: C17H29N5
• Molecular Mass: 303.44566
• Monoisotopic Mass: 303.24229595
• SMILES: N1(C2CCN(CC2)C)CCN(Cc2cnc(nc2)CC)CC1
• Canonical SMILES: CCc1ncc(cn1)CN1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C17H29N5/c1-3-17-18-12-15(13-19-17)14-21-8-10-22(11-9-21)16-4-6-20(2)7-5-16/h12-13,16H,3-11,14H2,1-2H3
• InChIKey: XWUDGRUIPTXZHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-5-{[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl}pyrimidine
• IUPAC Traditional name: 2-ethyl-5-{[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl}pyrimidine
• Synonyms: 2-ethyl-5-{[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -3.8736155
• LogD (pH = 7.4): -0.9339899
• Log P: 0.9971785
• Molar Refractivity: 92.0175 cm^3
• Polarizability: 35.530838 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.22
• LOG S: -0.22
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 4