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

• ChemBase编号: 837895
• 分子式: C15H21N5O4
• 平均质量: 335.35834
• 单一同位素质量: 335.15935418
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N(Cc1cn(nc1)C)CCOC
• Canonical SMILES: COCCN(C(=O)Cn1cc(C)c(=O)[nH]c1=O)Cc1cnn(c1)C
• InChI: InChI=1S/C15H21N5O4/c1-11-7-20(15(23)17-14(11)22)10-13(21)19(4-5-24-3)9-12-6-16-18(2)8-12/h6-8H,4-5,9-10H2,1-3H3,(H,17,22,23)
• InChIKey: SWYUGXKGQGXZAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.001405
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0124078
• LogD (pH = 7.4): -1.0133886
• Log P: -1.012314
• 摩尔折射率: 97.4828 cm^3
• 极化性: 32.622562 Å^3
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.62
• LOG S: -2.42
• 极化表面积: 102.22 Å^2
• 可自由旋转的化学键: 7