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

• ChemBase ID: 452417
• Molecular Formular: C17H20N4O3
• Molecular Mass: 328.3657
• Monoisotopic Mass: 328.15354052
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1CCC(CC1)c1ccncc1)C
• Canonical SMILES: O=C(N1CCC(CC1)c1ccncc1)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C17H20N4O3/c1-20-16(23)14(11-19-17(20)24)10-15(22)21-8-4-13(5-9-21)12-2-6-18-7-3-12/h2-3,6-7,11,13H,4-5,8-10H2,1H3,(H,19,24)
• InChIKey: SXVLSHAFDQNNGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.558034
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5329565
• LogD (pH = 7.4): -0.41982546
• Log P: -0.41781124
• Molar Refractivity: 87.7338 cm^3
• Polarizability: 33.495556 Å^3
• Polar Surface Area: 82.61 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: 0.88
• LOG S: -1.05
• Polar Surface Area: 88.06 Å^2
• Rotatable Bonds: 3