4-methoxy-6-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidin-2-amine

• ChemBase ID: 652535
• Molecular Formular: C16H24N6O2
• Molecular Mass: 332.40076
• Monoisotopic Mass: 332.19607404
• SMILES: n1c(N2CC(c3n(ccn3)CCOC)CCC2)cc(nc1N)OC
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)c1cc(OC)nc(n1)N
• InChI: InChI=1S/C16H24N6O2/c1-23-9-8-21-7-5-18-15(21)12-4-3-6-22(11-12)13-10-14(24-2)20-16(17)19-13/h5,7,10,12H,3-4,6,8-9,11H2,1-2H3,(H2,17,19,20)
• InChIKey: LQRKKDWPZBUERJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-6-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidin-2-amine
• IUPAC Traditional name: 4-methoxy-6-{3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl}pyrimidin-2-amine
• Synonyms: 4-methoxy-6-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.354694
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.5976015
• LogD (pH = 7.4): 1.4179965
• Log P: 1.6457881
• Molar Refractivity: 93.8654 cm^3
• Polarizability: 34.320686 Å^3
• Polar Surface Area: 91.32 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: 1.12
• LOG S: -2.58
• Polar Surface Area: 91.32 Å^2
• Rotatable Bonds: 6