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

• ChemBase编号: 560376
• 分子式: C16H21N3O3S
• 平均质量: 335.42124
• 单一同位素质量: 335.13036255
• SMILES: c1(=O)[nH]c(=O)ccn1CC(=O)N(Cc1c(ccs1)C)C(CC)C
• Canonical SMILES: CCC(N(C(=O)Cn1ccc(=O)[nH]c1=O)Cc1sccc1C)C
• InChI: InChI=1S/C16H21N3O3S/c1-4-12(3)19(9-13-11(2)6-8-23-13)15(21)10-18-7-5-14(20)17-16(18)22/h5-8,12H,4,9-10H2,1-3H3,(H,17,20,22)
• InChIKey: XKVLOFGQECRXPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.746826
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9334348
• LogD (pH = 7.4): 1.9315317
• Log P: 1.9334592
• 摩尔折射率: 88.8013 cm^3
• 极化性: 33.71268 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.23
• 极化表面积: 75.17 Å^2
• 可自由旋转的化学键: 6