2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-(prop-2-en-1-yl)-N-(propan-2-yl)acetamide

• ChemBase编号: 840509
• 分子式: C13H19N3O3
• 平均质量: 265.30826
• 单一同位素质量: 265.14264148
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)N(C(C)C)CC=C
• Canonical SMILES: C=CCN(C(=O)Cc1c(C)[nH]c(=O)[nH]c1=O)C(C)C
• InChI: InChI=1S/C13H19N3O3/c1-5-6-16(8(2)3)11(17)7-10-9(4)14-13(19)15-12(10)18/h5,8H,1,6-7H2,2-4H3,(H2,14,15,18,19)
• InChIKey: SZIRRCVAJXNEJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-(prop-2-en-1-yl)-N-(propan-2-yl)acetamide
• IUPAC传统名: N-isopropyl-2-(4-methyl-2,6-dioxo-1,3-dihydropyrimidin-5-yl)-N-(prop-2-en-1-yl)acetamide
• 别名: N-allyl-N-isopropyl-2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 9.937757
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.011685623
• LogD (pH = 7.4): 0.0104585895
• Log P: 0.01170142
• 摩尔折射率: 72.3576 cm^3
• 极化性: 27.129835 Å^3
• 极化表面积: 78.51 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: 3
• 质子供体: 2
• Log P: 1.21
• LOG S: -2.17
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 5