1-{4-methyl-2-[4-(morpholine-4-carbonyl)piperazin-1-yl]pyrimidin-5-yl}ethan-1-one

• ChemBase ID: 471234
• Molecular Formular: C16H23N5O3
• Molecular Mass: 333.38552
• Monoisotopic Mass: 333.18008962
• SMILES: c1(nc(c(cn1)C(=O)C)C)N1CCN(C(=O)N2CCOCC2)CC1
• Canonical SMILES: O=C(N1CCOCC1)N1CCN(CC1)c1ncc(c(n1)C)C(=O)C
• InChI: InChI=1S/C16H23N5O3/c1-12-14(13(2)22)11-17-15(18-12)19-3-5-20(6-4-19)16(23)21-7-9-24-10-8-21/h11H,3-10H2,1-2H3
• InChIKey: GZDPZXKZUBPNHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-methyl-2-[4-(morpholine-4-carbonyl)piperazin-1-yl]pyrimidin-5-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-methyl-2-[4-(morpholine-4-carbonyl)piperazin-1-yl]pyrimidin-5-yl}ethanone
• Synonyms: 1-{4-methyl-2-[4-(morpholin-4-ylcarbonyl)piperazin-1-yl]pyrimidin-5-yl}ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.752922
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.50636214
• LogD (pH = 7.4): -0.5051129
• Log P: -0.5050969
• Molar Refractivity: 89.9571 cm^3
• Polarizability: 33.413826 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.73
• LOG S: -3.08
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 2