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

• ChemBase编号: 826253
• 分子式: C14H19N5O3
• 平均质量: 305.33236
• 单一同位素质量: 305.14878949
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)Nc1n(ncc1)C(CC)C
• Canonical SMILES: CCC(n1nccc1NC(=O)Cn1cc(C)c(=O)[nH]c1=O)C
• InChI: InChI=1S/C14H19N5O3/c1-4-10(3)19-11(5-6-15-19)16-12(20)8-18-7-9(2)13(21)17-14(18)22/h5-7,10H,4,8H2,1-3H3,(H,16,20)(H,17,21,22)
• InChIKey: CVUPVILLMFTFOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.9977045
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.48919064
• LogD (pH = 7.4): 0.48819342
• Log P: 0.4892772
• 摩尔折射率: 91.4331 cm^3
• 极化性: 30.049894 Å^3
• 极化表面积: 96.33 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: 2
• Log P: 0.5
• LOG S: -1.86
• 极化表面积: 101.78 Å^2
• 可自由旋转的化学键: 5