5-ethyl-6-methyl-N4-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}pyrimidine-2,4-diamine

• ChemBase ID: 560194
• Molecular Formular: C17H26N8
• Molecular Mass: 342.44194
• Monoisotopic Mass: 342.22804287
• SMILES: n1c(c(c(nc1N)C)CC)NCCN1CCN(c2ncccn2)CC1
• Canonical SMILES: CCc1c(NCCN2CCN(CC2)c2ncccn2)nc(nc1C)N
• InChI: InChI=1S/C17H26N8/c1-3-14-13(2)22-16(18)23-15(14)19-7-8-24-9-11-25(12-10-24)17-20-5-4-6-21-17/h4-6H,3,7-12H2,1-2H3,(H3,18,19,22,23)
• InChIKey: CXUMVAZVZMOIKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-6-methyl-N4-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}pyrimidine-2,4-diamine
• IUPAC Traditional name: 5-ethyl-6-methyl-N4-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}pyrimidine-2,4-diamine
• Synonyms: 5-ethyl-6-methyl-N~4~-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.765398
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -1.6462767
• LogD (pH = 7.4): 0.87452954
• Log P: 1.5683514
• Molar Refractivity: 103.2877 cm^3
• Polarizability: 36.981636 Å^3
• Polar Surface Area: 96.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.85
• LOG S: -1.81
• Polar Surface Area: 96.09 Å^2
• Rotatable Bonds: 6