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

• ChemBase编号: 865734
• 分子式: C14H19N5O3
• 平均质量: 305.33236
• 单一同位素质量: 305.14878949
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)NCc1cc(n[nH]1)C(C)(C)C
• Canonical SMILES: O=C(Cc1c[nH]c(=O)[nH]c1=O)NCc1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C14H19N5O3/c1-14(2,3)10-5-9(18-19-10)7-15-11(20)4-8-6-16-13(22)17-12(8)21/h5-6H,4,7H2,1-3H3,(H,15,20)(H,18,19)(H2,16,17,21,22)
• InChIKey: ILPUHBKPOYHVHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.673656
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -0.039707355
• LogD (pH = 7.4): -0.04140266
• Log P: -0.03911533
• 摩尔折射率: 79.7831 cm^3
• 极化性: 30.05594 Å^3
• 极化表面积: 115.98 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: 4
• 质子供体: 4
• Log P: 0.19
• LOG S: -2.9
• 极化表面积: 123.5 Å^2
• 可自由旋转的化学键: 5