N-ethyl-2-{4-[2-methyl-2-(morpholin-4-yl)propyl]piperazin-1-yl}pyrimidin-4-amine

• ChemBase ID: 852804
• Molecular Formular: C18H32N6O
• Molecular Mass: 348.48628
• Monoisotopic Mass: 348.26375967
• SMILES: n1c(N2CCN(CC(N3CCOCC3)(C)C)CC2)nccc1NCC
• Canonical SMILES: CCNc1ccnc(n1)N1CCN(CC1)CC(N1CCOCC1)(C)C
• InChI: InChI=1S/C18H32N6O/c1-4-19-16-5-6-20-17(21-16)23-9-7-22(8-10-23)15-18(2,3)24-11-13-25-14-12-24/h5-6H,4,7-15H2,1-3H3,(H,19,20,21)
• InChIKey: UKKRLSQPPBPWES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-2-{4-[2-methyl-2-(morpholin-4-yl)propyl]piperazin-1-yl}pyrimidin-4-amine
• IUPAC Traditional name: N-ethyl-2-{4-[2-methyl-2-(morpholin-4-yl)propyl]piperazin-1-yl}pyrimidin-4-amine
• Synonyms: N-ethyl-2-[4-(2-methyl-2-morpholin-4-ylpropyl)piperazin-1-yl]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.7041984
• LogD (pH = 7.4): 0.6643295
• Log P: 1.6050243
• Molar Refractivity: 104.5535 cm^3
• Polarizability: 38.8836 Å^3
• Polar Surface Area: 56.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.17
• LOG S: -1.73
• Polar Surface Area: 56.76 Å^2
• Rotatable Bonds: 6