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

• ChemBase编号: 456114
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)NCc1cn(nc1)Cc1ccccc1)C
• Canonical SMILES: O=C(Cc1c[nH]c(=O)n(c1=O)C)NCc1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C18H19N5O3/c1-22-17(25)15(10-20-18(22)26)7-16(24)19-8-14-9-21-23(12-14)11-13-5-3-2-4-6-13/h2-6,9-10,12H,7-8,11H2,1H3,(H,19,24)(H,20,26)
• InChIKey: SIJGKFOURXDXJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide
• IUPAC传统名: N-[(1-benzylpyrazol-4-yl)methyl]-2-(1-methyl-2,6-dioxo-3H-pyrimidin-5-yl)acetamide
• 别名: N-[(1-benzyl-1H-pyrazol-4-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: 10.559211
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.1817306
• LogD (pH = 7.4): 0.18150388
• Log P: 0.1818022
• 摩尔折射率: 106.337 cm^3
• 极化性: 35.916504 Å^3
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.42
• LOG S: -2.13
• 极化表面积: 101.78 Å^2
• 可自由旋转的化学键: 6