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

• ChemBase ID: 575965
• Molecular Formular: C15H24N4O4
• Molecular Mass: 324.37546
• Monoisotopic Mass: 324.17975527
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1CC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(C1)C(=O)Cn1cc(C)c(=O)[nH]c1=O)C
• InChI: InChI=1S/C15H24N4O4/c1-11-7-19(14(22)16-13(11)21)8-12(20)18-6-4-5-15(23,10-18)9-17(2)3/h7,23H,4-6,8-10H2,1-3H3,(H,16,21,22)
• InChIKey: BNABKGSOXZYUEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl}-2-oxoethyl)-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 1-(2-{3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl}-2-oxoethyl)-5-methyl-3H-pyrimidine-2,4-dione
• Synonyms: 1-(2-{3-[(dimethylamino)methyl]-3-hydroxy-1-piperidinyl}-2-oxoethyl)-5-methyl-2,4(1H,3H)-pyrimidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.042126
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.596751
• LogD (pH = 7.4): -3.0007367
• Log P: -1.7385653
• Molar Refractivity: 84.3355 cm^3
• Polarizability: 32.51579 Å^3
• Polar Surface Area: 93.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.27
• LOG S: -1.79
• Polar Surface Area: 98.64 Å^2
• Rotatable Bonds: 4