N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase ID: 855588
• Molecular Formular: C15H18N4O3
• Molecular Mass: 302.32842
• Monoisotopic Mass: 302.13789046
• SMILES: c1(C(=O)N(C(Cc2nccc(c2)C)C)C)cc(=O)[nH]c(=O)[nH]1
• Canonical SMILES: Cc1ccnc(c1)CC(N(C(=O)c1cc(=O)[nH]c(=O)[nH]1)C)C
• InChI: InChI=1S/C15H18N4O3/c1-9-4-5-16-11(6-9)7-10(2)19(3)14(21)12-8-13(20)18-15(22)17-12/h4-6,8,10H,7H2,1-3H3,(H2,17,18,20,22)
• InChIKey: AIJMVECTSQSVHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC Traditional name: N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]-2,6-dioxo-1,3-dihydropyrimidine-4-carboxamide
• Synonyms: N-methyl-N-[1-methyl-2-(4-methylpyridin-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.814025
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.0294418
• LogD (pH = 7.4): 0.14858854
• Log P: 0.16802675
• Molar Refractivity: 80.9831 cm^3
• Polarizability: 30.47267 Å^3
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.44
• LOG S: -1.04
• Polar Surface Area: 98.92 Å^2
• Rotatable Bonds: 4