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

• ChemBase ID: 692844
• Molecular Formular: C16H24N4O3
• Molecular Mass: 320.38676
• Monoisotopic Mass: 320.18484065
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1CC(N2C(C)CCCC2)C1
• Canonical SMILES: O=C(N1CC(C1)N1CCCCC1C)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C16H24N4O3/c1-11-7-19(16(23)17-15(11)22)10-14(21)18-8-13(9-18)20-6-4-3-5-12(20)2/h7,12-13H,3-6,8-10H2,1-2H3,(H,17,22,23)
• InChIKey: AGTHVQXZYLLNPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.006028
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4318607
• LogD (pH = 7.4): -0.66650903
• Log P: -0.0288748
• Molar Refractivity: 85.2044 cm^3
• Polarizability: 32.970894 Å^3
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.53
• LOG S: -1.99
• Polar Surface Area: 78.41 Å^2
• Rotatable Bonds: 3