2-(2-amino-6-oxo-1,6-dihydropyrimidin-5-yl)-N-(2-methylpropyl)-N-(thiophen-3-ylmethyl)acetamide

• ChemBase编号: 679149
• 分子式: C15H20N4O2S
• 平均质量: 320.4099
• 单一同位素质量: 320.1306969
• SMILES: [nH]1c(=O)c(cnc1N)CC(=O)N(Cc1cscc1)CC(C)C
• Canonical SMILES: CC(CN(C(=O)Cc1cnc([nH]c1=O)N)Cc1cscc1)C
• InChI: InChI=1S/C15H20N4O2S/c1-10(2)7-19(8-11-3-4-22-9-11)13(20)5-12-6-17-15(16)18-14(12)21/h3-4,6,9-10H,5,7-8H2,1-2H3,(H3,16,17,18,21)
• InChIKey: XGGQANYHOGQKCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-6-oxo-1,6-dihydropyrimidin-5-yl)-N-(2-methylpropyl)-N-(thiophen-3-ylmethyl)acetamide
• IUPAC传统名: 2-(2-amino-4-oxo-3H-pyrimidin-5-yl)-N-(2-methylpropyl)-N-(thiophen-3-ylmethyl)acetamide
• 别名: 2-(2-amino-6-oxo-1,6-dihydropyrimidin-5-yl)-N-isobutyl-N-(3-thienylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 9.094703
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1138355
• LogD (pH = 7.4): 1.1162093
• Log P: 1.1240424
• 摩尔折射率: 85.8502 cm^3
• 极化性: 32.587746 Å^3
• 极化表面积: 87.79 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: 2
• Log P: 0.17
• LOG S: -3.0
• 极化表面积: 92.08 Å^2
• 可自由旋转的化学键: 6