1-{2-[4-(4,6-dimethoxypyrimidin-2-yl)piperidin-1-yl]-2-oxoethyl}pyrrolidin-2-one

• ChemBase ID: 574697
• Molecular Formular: C17H24N4O4
• Molecular Mass: 348.39686
• Monoisotopic Mass: 348.17975527
• SMILES: c1(nc(cc(n1)OC)OC)C1CCN(C(=O)CN2C(=O)CCC2)CC1
• Canonical SMILES: COc1cc(OC)nc(n1)C1CCN(CC1)C(=O)CN1CCCC1=O
• InChI: InChI=1S/C17H24N4O4/c1-24-13-10-14(25-2)19-17(18-13)12-5-8-20(9-6-12)16(23)11-21-7-3-4-15(21)22/h10,12H,3-9,11H2,1-2H3
• InChIKey: QNSLAYIFUKIAEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[4-(4,6-dimethoxypyrimidin-2-yl)piperidin-1-yl]-2-oxoethyl}pyrrolidin-2-one
• IUPAC Traditional name: 1-{2-[4-(4,6-dimethoxypyrimidin-2-yl)piperidin-1-yl]-2-oxoethyl}pyrrolidin-2-one
• Synonyms: 1-{2-[4-(4,6-dimethoxy-2-pyrimidinyl)-1-piperidinyl]-2-oxoethyl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.478876
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.5369373
• LogD (pH = 7.4): 0.53705615
• Log P: 0.5370577
• Molar Refractivity: 91.4931 cm^3
• Polarizability: 34.880226 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.86
• LOG S: -2.48
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 5