4-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidin-2-amine

• ChemBase ID: 710209
• Molecular Formular: C15H22N6O
• Molecular Mass: 302.37478
• Monoisotopic Mass: 302.18550935
• SMILES: n1c(N2CC(c3n(ccn3)CCOC)CCC2)ccnc1N
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)c1ccnc(n1)N
• InChI: InChI=1S/C15H22N6O/c1-22-10-9-20-8-6-17-14(20)12-3-2-7-21(11-12)13-4-5-18-15(16)19-13/h4-6,8,12H,2-3,7,9-11H2,1H3,(H2,16,18,19)
• InChIKey: MRAYTDLEOTXSDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidin-2-amine
• IUPAC Traditional name: 4-{3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl}pyrimidin-2-amine
• Synonyms: 4-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-piperidinyl}-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.830362
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.029114
• LogD (pH = 7.4): 0.854488
• Log P: 1.2090018
• Molar Refractivity: 87.0887 cm^3
• Polarizability: 31.779469 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: 0.31
• LOG S: -2.98
• Polar Surface Area: 82.09 Å^2
• Rotatable Bonds: 5