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

• ChemBase编号: 766789
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)Cn1c(=O)[nH]c(=O)c(c1)C)C(C)C
• Canonical SMILES: CC(N(C(=O)Cn1cc(C)c(=O)[nH]c1=O)Cc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C17H25N5O3/c1-10(2)22(8-14-12(4)19-20(6)13(14)5)15(23)9-21-7-11(3)16(24)18-17(21)25/h7,10H,8-9H2,1-6H3,(H,18,24,25)
• InChIKey: FMQMFYPETHYWKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.001405
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.13689144
• LogD (pH = 7.4): 0.13787627
• Log P: 0.13897602
• 摩尔折射率: 105.3479 cm^3
• 极化性: 35.392212 Å^3
• 极化表面积: 87.54 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: 1
• Log P: 0.28
• LOG S: -3.29
• 极化表面积: 92.99 Å^2
• 可自由旋转的化学键: 5