1-methyl-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 506694
• Molecular Formular: C16H18N4O4
• Molecular Mass: 330.33852
• Monoisotopic Mass: 330.13280508
• SMILES: c1(c(=O)[nH]c(=O)n(c1)C)C(=O)N1CCC(CC1)Oc1cnccc1
• Canonical SMILES: O=C(c1cn(C)c(=O)[nH]c1=O)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C16H18N4O4/c1-19-10-13(14(21)18-16(19)23)15(22)20-7-4-11(5-8-20)24-12-3-2-6-17-9-12/h2-3,6,9-11H,4-5,7-8H2,1H3,(H,18,21,23)
• InChIKey: SJTCKBAGGQAMKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 1-methyl-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]-3H-pyrimidine-2,4-dione
• Synonyms: 1-methyl-5-{[4-(pyridin-3-yloxy)piperidin-1-yl]carbonyl}pyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.976165
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0378083
• LogD (pH = 7.4): -0.98161465
• Log P: -0.96942353
• Molar Refractivity: 84.3832 cm^3
• Polarizability: 32.38396 Å^3
• Polar Surface Area: 91.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.96
• LOG S: -2.1
• Polar Surface Area: 97.29 Å^2
• Rotatable Bonds: 3