N-(2-methylpropyl)-2-{4-oxo-3H,4H-thieno[3,2-d]pyrimidin-3-yl}-N-(thiophen-3-ylmethyl)acetamide

• ChemBase编号: 610895
• 分子式: C17H19N3O2S2
• 平均质量: 361.48166
• 单一同位素质量: 361.09186886
• SMILES: c12c(=O)n(cnc1ccs2)CC(=O)N(Cc1cscc1)CC(C)C
• Canonical SMILES: CC(CN(C(=O)Cn1cnc2c(c1=O)scc2)Cc1cscc1)C
• InChI: InChI=1S/C17H19N3O2S2/c1-12(2)7-19(8-13-3-5-23-10-13)15(21)9-20-11-18-14-4-6-24-16(14)17(20)22/h3-6,10-12H,7-9H2,1-2H3
• InChIKey: HRPRJUWPZMCBLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylpropyl)-2-{4-oxo-3H,4H-thieno[3,2-d]pyrimidin-3-yl}-N-(thiophen-3-ylmethyl)acetamide
• IUPAC传统名: N-(2-methylpropyl)-2-{4-oxothieno[3,2-d]pyrimidin-3-yl}-N-(thiophen-3-ylmethyl)acetamide
• 别名: N-isobutyl-2-(4-oxothieno[3,2-d]pyrimidin-3(4H)-yl)-N-(3-thienylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.188622
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7288554
• LogD (pH = 7.4): 2.7289097
• Log P: 2.7289102
• 摩尔折射率: 97.8488 cm^3
• 极化性: 36.057316 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: 2.88
• LOG S: -4.29
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6