5-propyl-4-{4-[4-(pyrazin-2-yl)piperazin-1-yl]piperidin-1-yl}pyrimidine

• ChemBase ID: 575785
• Molecular Formular: C20H29N7
• Molecular Mass: 367.49116
• Monoisotopic Mass: 367.24844396
• SMILES: c1(N2CCC(N3CCN(c4nccnc4)CC3)CC2)ncncc1CCC
• Canonical SMILES: CCCc1cncnc1N1CCC(CC1)N1CCN(CC1)c1nccnc1
• InChI: InChI=1S/C20H29N7/c1-2-3-17-14-22-16-24-20(17)27-8-4-18(5-9-27)25-10-12-26(13-11-25)19-15-21-6-7-23-19/h6-7,14-16,18H,2-5,8-13H2,1H3
• InChIKey: SMWXTCAHJZMELK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-propyl-4-{4-[4-(pyrazin-2-yl)piperazin-1-yl]piperidin-1-yl}pyrimidine
• IUPAC Traditional name: 5-propyl-4-{4-[4-(pyrazin-2-yl)piperazin-1-yl]piperidin-1-yl}pyrimidine
• Synonyms: 5-propyl-4-[4-(4-pyrazin-2-ylpiperazin-1-yl)piperidin-1-yl]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -0.24759856
• LogD (pH = 7.4): 1.5812538
• Log P: 2.0789542
• Molar Refractivity: 109.707 cm^3
• Polarizability: 40.706142 Å^3
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.12
• LOG S: -2.68
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 5