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

• ChemBase编号: 709640
• 分子式: C16H23N5O3
• 平均质量: 333.38552
• 单一同位素质量: 333.18008962
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N(Cc1cc(n[nH]1)C(C)(C)C)C
• Canonical SMILES: O=C(N(Cc1[nH]nc(c1)C(C)(C)C)C)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C16H23N5O3/c1-10-7-21(15(24)17-14(10)23)9-13(22)20(5)8-11-6-12(19-18-11)16(2,3)4/h6-7H,8-9H2,1-5H3,(H,18,19)(H,17,23,24)
• InChIKey: PHOTZNOHQRWMRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.001389
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.76131743
• LogD (pH = 7.4): 0.76081246
• Log P: 0.7618932
• 摩尔折射率: 89.3947 cm^3
• 极化性: 33.713932 Å^3
• 极化表面积: 98.4 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: 0.4
• LOG S: -1.97
• 极化表面积: 103.85 Å^2
• 可自由旋转的化学键: 5