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

• ChemBase编号: 864139
• 分子式: C14H17N5O3
• 平均质量: 303.31648
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-[1-(pyrazin-2-yl)propan-2-yl]acetamide
• IUPAC传统名: 2-(1-methyl-2,6-dioxo-3H-pyrimidin-5-yl)-N-[1-(pyrazin-2-yl)propan-2-yl]acetamide
• 别名: 2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-(1-methyl-2-pyrazin-2-ylethyl)acetamide

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: -0.93
• LOG S: -1.93
• 极化表面积: 109.74 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5

JChem

• LogD (pH = 5.5): -1.6708243
• LogD (pH = 7.4): -1.6711137
• Log P: -1.6708162
• 摩尔折射率: 77.1032 cm^3
• 极化性: 29.694271 Å^3
• 极化表面积: 104.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.559208
• 质子受体: 5
• 质子供体: 2