2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-(2-methylpropyl)-N-(thiophen-3-ylmethyl)acetamide

• ChemBase编号: 690674
• 分子式: C16H21N3O3S
• 平均质量: 335.42124
• 单一同位素质量: 335.13036255
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N(Cc1cscc1)CC(C)C
• Canonical SMILES: CC(CN(C(=O)Cn1cc(C)c(=O)[nH]c1=O)Cc1cscc1)C
• InChI: InChI=1S/C16H21N3O3S/c1-11(2)6-18(8-13-4-5-23-10-13)14(20)9-19-7-12(3)15(21)17-16(19)22/h4-5,7,10-11H,6,8-9H2,1-3H3,(H,17,21,22)
• InChIKey: KXHLABALCALDOG-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-(2-methylpropyl)-N-(thiophen-3-ylmethyl)acetamide
• IUPAC传统名: 2-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)-N-(2-methylpropyl)-N-(thiophen-3-ylmethyl)acetamide
• 别名: N-isobutyl-2-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-N-(3-thienylmethyl)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): 1.6315331
• LogD (pH = 7.4): 1.630473
• Log P: 1.6315466
• 摩尔折射率: 88.3859 cm^3
• 极化性: 33.790554 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: 2.0
• LOG S: -3.35
• 极化表面积: 75.17 Å^2
• 可自由旋转的化学键: 6