4-{6-[1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-3-yl]-2-methylpyrimidin-4-yl}morpholine

• ChemBase ID: 402399
• Molecular Formular: C21H30N6O
• Molecular Mass: 382.5025
• Monoisotopic Mass: 382.24810961
• SMILES: c1(N2CC(c3cc(nc(n3)C)N3CCOCC3)CCC2)nc(ncc1CC)C
• Canonical SMILES: CCc1cnc(nc1N1CCCC(C1)c1cc(nc(n1)C)N1CCOCC1)C
• InChI: InChI=1S/C21H30N6O/c1-4-17-13-22-15(2)25-21(17)27-7-5-6-18(14-27)19-12-20(24-16(3)23-19)26-8-10-28-11-9-26/h12-13,18H,4-11,14H2,1-3H3
• InChIKey: KORVJBFVOGFUBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{6-[1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-3-yl]-2-methylpyrimidin-4-yl}morpholine
• IUPAC Traditional name: 4-{6-[1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-3-yl]-2-methylpyrimidin-4-yl}morpholine
• Synonyms: 4-{6-[1-(5-ethyl-2-methyl-4-pyrimidinyl)-3-piperidinyl]-2-methyl-4-pyrimidinyl}morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.4221528
• LogD (pH = 7.4): 3.9319472
• Log P: 3.9909184
• Molar Refractivity: 113.07 cm^3
• Polarizability: 41.485565 Å^3
• Polar Surface Area: 67.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.67
• LOG S: -3.42
• Polar Surface Area: 67.27 Å^2
• Rotatable Bonds: 4