5-ethyl-N4-{[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl}pyrimidine-2,4-diamine

• ChemBase ID: 355938
• Molecular Formular: C18H32N6
• Molecular Mass: 332.48688
• Monoisotopic Mass: 332.26884505
• SMILES: n1c(c(cnc1N)CC)NCC1(N2CCN(CC2)C)CCCCC1
• Canonical SMILES: CCc1cnc(nc1NCC1(CCCCC1)N1CCN(CC1)C)N
• InChI: InChI=1S/C18H32N6/c1-3-15-13-20-17(19)22-16(15)21-14-18(7-5-4-6-8-18)24-11-9-23(2)10-12-24/h13H,3-12,14H2,1-2H3,(H3,19,20,21,22)
• InChIKey: WLKVIPYCYHVTDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Log P: 2.5136247
• Molar Refractivity: 102.4912 cm^3
• Polarizability: 38.115124 Å^3
• Polar Surface Area: 70.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 17.583725
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.5764114
• LogD (pH = 7.4): 1.0221709

供应商提供(Chembridge)

• Log P: 2.65
• LOG S: -1.99
• Polar Surface Area: 70.31 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 2