5-{2-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-2-oxoethyl}-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 693838
• Molecular Formular: C18H23N5O3
• Molecular Mass: 357.40692
• Monoisotopic Mass: 357.18008962
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1CCN(c2cc(nc(c2)C)C)CC1)C
• Canonical SMILES: O=C(N1CCN(CC1)c1cc(C)nc(c1)C)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C18H23N5O3/c1-12-8-15(9-13(2)20-12)22-4-6-23(7-5-22)16(24)10-14-11-19-18(26)21(3)17(14)25/h8-9,11H,4-7,10H2,1-3H3,(H,19,26)
• InChIKey: JFOKGPMFYJGJQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-2-oxoethyl}-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-{2-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-2-oxoethyl}-3-methyl-1H-pyrimidine-2,4-dione
• Synonyms: 5-{2-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-2-oxoethyl}-3-methylpyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.581282
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.5994277
• LogD (pH = 7.4): -2.3003924
• Log P: -0.8704501
• Molar Refractivity: 96.6798 cm^3
• Polarizability: 36.33511 Å^3
• Polar Surface Area: 85.85 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: 0.96
• LOG S: -2.63
• Polar Surface Area: 91.3 Å^2
• Rotatable Bonds: 3