N-[(2-methylphenyl)methyl]-2-{4-oxo-3H,4H-thieno[3,2-d]pyrimidin-3-yl}-N-(prop-2-en-1-yl)acetamide

• ChemBase编号: 547595
• 分子式: C19H19N3O2S
• 平均质量: 353.43806
• 单一同位素质量: 353.11979786
• SMILES: c12c(=O)n(cnc1ccs2)CC(=O)N(Cc1c(C)cccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)Cn1cnc2c(c1=O)scc2)Cc1ccccc1C
• InChI: InChI=1S/C19H19N3O2S/c1-3-9-21(11-15-7-5-4-6-14(15)2)17(23)12-22-13-20-16-8-10-25-18(16)19(22)24/h3-8,10,13H,1,9,11-12H2,2H3
• InChIKey: CRZQYUHCACRCDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methylphenyl)methyl]-2-{4-oxo-3H,4H-thieno[3,2-d]pyrimidin-3-yl}-N-(prop-2-en-1-yl)acetamide
• IUPAC传统名: N-[(2-methylphenyl)methyl]-2-{4-oxothieno[3,2-d]pyrimidin-3-yl}-N-(prop-2-en-1-yl)acetamide
• 别名: N-allyl-N-(2-methylbenzyl)-2-(4-oxothieno[3,2-d]pyrimidin-3(4H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.15052
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9487748
• LogD (pH = 7.4): 2.9488356
• Log P: 2.9488363
• 摩尔折射率: 101.2027 cm^3
• 极化性: 37.035057 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: 3.0
• LOG S: -4.34
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6