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

• ChemBase编号: 700244
• 分子式: C14H16N4O4
• 平均质量: 304.30124
• 单一同位素质量: 304.11715501
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)NCc1nccc(c1)OC)C
• Canonical SMILES: COc1ccnc(c1)CNC(=O)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C14H16N4O4/c1-18-13(20)9(7-17-14(18)21)5-12(19)16-8-10-6-11(22-2)3-4-15-10/h3-4,6-7H,5,8H2,1-2H3,(H,16,19)(H,17,21)
• InChIKey: LZIIEKBSXITFLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.558877
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5762708
• LogD (pH = 7.4): -1.2706308
• Log P: -1.2644027
• 摩尔折射率: 76.6051 cm^3
• 极化性: 29.434505 Å^3
• 极化表面积: 100.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.36
• LOG S: -2.42
• 极化表面积: 106.08 Å^2
• 可自由旋转的化学键: 5