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

• ChemBase编号: 604543
• 分子式: C16H23N5O3
• 平均质量: 333.38552
• 单一同位素质量: 333.18008962
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)Nc1n(nc(c1)C)C(CC)CC)C
• Canonical SMILES: CCC(n1nc(cc1NC(=O)Cc1c[nH]c(=O)n(c1=O)C)C)CC
• InChI: InChI=1S/C16H23N5O3/c1-5-12(6-2)21-13(7-10(3)19-21)18-14(22)8-11-9-17-16(24)20(4)15(11)23/h7,9,12H,5-6,8H2,1-4H3,(H,17,24)(H,18,22)
• InChIKey: IXXJBJIEQAPELG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide
• IUPAC传统名: 2-(1-methyl-2,6-dioxo-3H-pyrimidin-5-yl)-N-[5-methyl-2-(pentan-3-yl)pyrazol-3-yl]acetamide
• 别名: N-[1-(1-ethylpropyl)-3-methyl-1H-pyrazol-5-yl]-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 10.535896
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.78890955
• LogD (pH = 7.4): 0.7891918
• Log P: 0.78951335
• 摩尔折射率: 100.7304 cm^3
• 极化性: 33.63104 Å^3
• 极化表面积: 96.33 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 1.03
• LOG S: -2.51
• 极化表面积: 101.78 Å^2