5-(2-{4-[1-(dimethylamino)ethyl]piperidin-1-yl}-2-oxoethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 373654
• Molecular Formular: C15H24N4O3
• Molecular Mass: 308.37606
• Monoisotopic Mass: 308.18484065
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)N1CCC(C(N(C)C)C)CC1
• Canonical SMILES: CN(C(C1CCN(CC1)C(=O)Cc1c[nH]c(=O)[nH]c1=O)C)C
• InChI: InChI=1S/C15H24N4O3/c1-10(18(2)3)11-4-6-19(7-5-11)13(20)8-12-9-16-15(22)17-14(12)21/h9-11H,4-8H2,1-3H3,(H2,16,17,21,22)
• InChIKey: DBMCXJGNSPUEFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-{4-[1-(dimethylamino)ethyl]piperidin-1-yl}-2-oxoethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-(2-{4-[1-(dimethylamino)ethyl]piperidin-1-yl}-2-oxoethyl)-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 5-(2-{4-[1-(dimethylamino)ethyl]-1-piperidinyl}-2-oxoethyl)-2,4(1H,3H)-pyrimidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.496957
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.2480474
• LogD (pH = 7.4): -3.3157268
• Log P: -1.5588942
• Molar Refractivity: 82.8963 cm^3
• Polarizability: 31.854864 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.33
• LOG S: -3.04
• Polar Surface Area: 89.27 Å^2
• Rotatable Bonds: 4