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

• ChemBase编号: 342998
• 分子式: C17H23N3O3S
• 平均质量: 349.44782
• 单一同位素质量: 349.14601261
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N(Cc1c(ccs1)C)CCCC
• Canonical SMILES: CCCCN(C(=O)Cn1cc(C)c(=O)[nH]c1=O)Cc1sccc1C
• InChI: InChI=1S/C17H23N3O3S/c1-4-5-7-19(10-14-12(2)6-8-24-14)15(21)11-20-9-13(3)16(22)18-17(20)23/h6,8-9H,4-5,7,10-11H2,1-3H3,(H,18,22,23)
• InChIKey: QYKPUXQJFKDXFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-[(3-methylthiophen-2-yl)methyl]acetamide
• IUPAC传统名: N-butyl-2-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)-N-[(3-methylthiophen-2-yl)methyl]acetamide
• 别名: N-butyl-2-(5-methyl-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: 10.001405
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3569899
• LogD (pH = 7.4): 2.3559296
• Log P: 2.3570032
• 摩尔折射率: 93.3406 cm^3
• 极化性: 35.54401 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.95
• 极化表面积: 75.17 Å^2
• 可自由旋转的化学键: 7