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

• ChemBase ID: 652416
• Molecular Formular: C18H26N4O4
• Molecular Mass: 362.42344
• Monoisotopic Mass: 362.19540533
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1CCC(CCN2C(=O)CCC2)CC1)C
• Canonical SMILES: O=C(N1CCC(CC1)CCN1CCCC1=O)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C18H26N4O4/c1-20-17(25)14(12-19-18(20)26)11-16(24)22-9-5-13(6-10-22)4-8-21-7-2-3-15(21)23/h12-13H,2-11H2,1H3,(H,19,26)
• InChIKey: GBIRGVMYGCVESX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.558032
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1634128
• LogD (pH = 7.4): -1.1637071
• Log P: -1.1634089
• Molar Refractivity: 95.2187 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: 0.17
• LOG S: -3.3
• Polar Surface Area: 95.48 Å^2
• Rotatable Bonds: 5