2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-[3-(pyridin-3-yl)propyl]acetamide

• ChemBase ID: 719252
• Molecular Formular: C15H18N4O3
• Molecular Mass: 302.32842
• Monoisotopic Mass: 302.13789046
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)NCCCc1cnccc1)C
• Canonical SMILES: O=C(Cc1c[nH]c(=O)n(c1=O)C)NCCCc1cccnc1
• InChI: InChI=1S/C15H18N4O3/c1-19-14(21)12(10-18-15(19)22)8-13(20)17-7-3-5-11-4-2-6-16-9-11/h2,4,6,9-10H,3,5,7-8H2,1H3,(H,17,20)(H,18,22)
• InChIKey: KMZBONCIGIYMQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-[3-(pyridin-3-yl)propyl]acetamide
• IUPAC Traditional name: 2-(1-methyl-2,6-dioxo-3H-pyrimidin-5-yl)-N-[3-(pyridin-3-yl)propyl]acetamide
• Synonyms: 2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-(3-pyridin-3-ylpropyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.5592785
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.54743296
• LogD (pH = 7.4): -0.45660207
• Log P: -0.45497352
• Molar Refractivity: 80.0201 cm^3
• Polarizability: 30.547623 Å^3
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.18
• LOG S: -1.57
• Polar Surface Area: 96.85 Å^2
• Rotatable Bonds: 6