3-[1-(2-amino-6-ethyl-5-methylpyrimidin-4-yl)piperidin-4-yl]-1-(morpholin-4-yl)propan-1-one

• ChemBase ID: 652935
• Molecular Formular: C19H31N5O2
• Molecular Mass: 361.48174
• Monoisotopic Mass: 361.24777526
• SMILES: c1(nc(nc(c1C)CC)N)N1CCC(CCC(=O)N2CCOCC2)CC1
• Canonical SMILES: CCc1nc(N)nc(c1C)N1CCC(CC1)CCC(=O)N1CCOCC1
• InChI: InChI=1S/C19H31N5O2/c1-3-16-14(2)18(22-19(20)21-16)24-8-6-15(7-9-24)4-5-17(25)23-10-12-26-13-11-23/h15H,3-13H2,1-2H3,(H2,20,21,22)
• InChIKey: BTMVSRBCAYRHAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2-amino-6-ethyl-5-methylpyrimidin-4-yl)piperidin-4-yl]-1-(morpholin-4-yl)propan-1-one
• IUPAC Traditional name: 3-[1-(2-amino-6-ethyl-5-methylpyrimidin-4-yl)piperidin-4-yl]-1-(morpholin-4-yl)propan-1-one
• Synonyms: 4-ethyl-5-methyl-6-[4-(3-morpholin-4-yl-3-oxopropyl)piperidin-1-yl]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.783287
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.35249296
• LogD (pH = 7.4): 1.6574224
• Log P: 2.0756142
• Molar Refractivity: 104.6185 cm^3
• Polarizability: 38.74359 Å^3
• Polar Surface Area: 84.58 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: 2.21
• LOG S: -3.72
• Polar Surface Area: 84.58 Å^2
• Rotatable Bonds: 5