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

• ChemBase ID: 864139
• Molecular Formular: C14H17N5O3
• Molecular Mass: 303.31648
• Monoisotopic Mass: 303.13313943
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)NC(Cc1nccnc1)C)C
• Canonical SMILES: CC(NC(=O)Cc1c[nH]c(=O)n(c1=O)C)Cc1cnccn1
• InChI: InChI=1S/C14H17N5O3/c1-9(5-11-8-15-3-4-16-11)18-12(20)6-10-7-17-14(22)19(2)13(10)21/h3-4,7-9H,5-6H2,1-2H3,(H,17,22)(H,18,20)
• InChIKey: HDHJWHOUYQPPAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 2
• Log P: -0.93
• LOG S: -1.93
• Polar Surface Area: 109.74 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5

JChem

• LogD (pH = 5.5): -1.6708243
• LogD (pH = 7.4): -1.6711137
• Log P: -1.6708162
• Molar Refractivity: 77.1032 cm^3
• Polarizability: 29.694271 Å^3
• Polar Surface Area: 104.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 10.559208
• H Acceptors: 5
• H Donor: 2