2-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidin-4-amine

• ChemBase ID: 840526
• Molecular Formular: C15H22N6O
• Molecular Mass: 302.37478
• Monoisotopic Mass: 302.18550935
• SMILES: n1c(N2CCC(c3n(ccn3)CCOC)CC2)nccc1N
• Canonical SMILES: COCCn1ccnc1C1CCN(CC1)c1nccc(n1)N
• InChI: InChI=1S/C15H22N6O/c1-22-11-10-20-9-6-17-14(20)12-3-7-21(8-4-12)15-18-5-2-13(16)19-15/h2,5-6,9,12H,3-4,7-8,10-11H2,1H3,(H2,16,18,19)
• InChIKey: JHKKNBLVQBFJCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidin-4-amine
• IUPAC Traditional name: 2-{4-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl}pyrimidin-4-amine
• Synonyms: 2-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.1626809
• LogD (pH = 7.4): 0.7313856
• Log P: 1.0530944
• Molar Refractivity: 87.2427 cm^3
• Polarizability: 31.78004 Å^3
• Polar Surface Area: 82.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.31
• LOG S: -2.52
• Polar Surface Area: 82.09 Å^2
• Rotatable Bonds: 5