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

• ChemBase编号: 704737
• 分子式: C15H19N3O2S
• 平均质量: 305.39526
• 单一同位素质量: 305.11979786
• SMILES: c1(=O)n(CC(=O)N(Cc2cscc2)CC(C)C)cccn1
• Canonical SMILES: CC(CN(C(=O)Cn1cccnc1=O)Cc1cscc1)C
• InChI: InChI=1S/C15H19N3O2S/c1-12(2)8-18(9-13-4-7-21-11-13)14(19)10-17-6-3-5-16-15(17)20/h3-7,11-12H,8-10H2,1-2H3
• InChIKey: JCJUTEZOJJEQPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.188055
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4448805
• LogD (pH = 7.4): 1.4448807
• Log P: 1.4448807
• 摩尔折射率: 83.1383 cm^3
• 极化性: 31.435946 Å^3
• 极化表面积: 52.98 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: 0
• Log P: 1.63
• LOG S: -2.82
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6