5-methyl-1-(2-oxo-2-{4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}ethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 837738
• Molecular Formular: C18H26N4O4
• Molecular Mass: 362.42344
• Monoisotopic Mass: 362.19540533
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1CCC(CCN2C(=O)CCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)CCN1CCCC1=O)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C18H26N4O4/c1-13-11-22(18(26)19-17(13)25)12-16(24)21-9-5-14(6-10-21)4-8-20-7-2-3-15(20)23/h11,14H,2-10,12H2,1H3,(H,19,25,26)
• InChIKey: DJYMXTFDOHFEPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1-(2-oxo-2-{4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}ethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-methyl-1-(2-oxo-2-{4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}ethyl)-3H-pyrimidine-2,4-dione
• Synonyms: 5-methyl-1-(2-oxo-2-{4-[2-(2-oxo-1-pyrrolidinyl)ethyl]-1-piperidinyl}ethyl)-2,4(1H,3H)-pyrimidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.001405
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8097661
• LogD (pH = 7.4): -0.8108261
• Log P: -0.8097525
• Molar Refractivity: 95.0369 cm^3
• Polarizability: 36.378063 Å^3
• Polar Surface Area: 90.03 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: -0.45
• LOG S: -2.77
• Polar Surface Area: 95.48 Å^2
• Rotatable Bonds: 5