4-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine

• ChemBase ID: 433818
• Molecular Formular: C19H30N8
• Molecular Mass: 370.4951
• Monoisotopic Mass: 370.259343
• SMILES: n1c(N2CC(c3n(ccn3)CC)CCC2)cc(nc1N)N1CCN(CC1)C
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)c1cc(nc(n1)N)N1CCN(CC1)C
• InChI: InChI=1S/C19H30N8/c1-3-25-8-6-21-18(25)15-5-4-7-27(14-15)17-13-16(22-19(20)23-17)26-11-9-24(2)10-12-26/h6,8,13,15H,3-5,7,9-12,14H2,1-2H3,(H2,20,22,23)
• InChIKey: MRJXJBTWAZTJHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
• IUPAC Traditional name: 4-[3-(1-ethylimidazol-2-yl)piperidin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
• Synonyms: 4-[3-(1-ethyl-1H-imidazol-2-yl)-1-piperidinyl]-6-(4-methyl-1-piperazinyl)-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.025652
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.6544127
• LogD (pH = 7.4): 1.6938635
• Log P: 2.1624062
• Molar Refractivity: 111.586 cm^3
• Polarizability: 40.370678 Å^3
• Polar Surface Area: 79.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.32
• LOG S: -2.02
• Polar Surface Area: 79.34 Å^2
• Rotatable Bonds: 4