N-(2-{6-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl}ethyl)acetamide

• ChemBase编号: 572908
• 分子式: C11H13N3O2S
• 平均质量: 251.30482
• 单一同位素质量: 251.07284767
• SMILES: c12c(ncn(c1=O)CCNC(=O)C)sc(c2)C
• Canonical SMILES: CC(=O)NCCn1cnc2c(c1=O)cc(s2)C
• InChI: InChI=1S/C11H13N3O2S/c1-7-5-9-10(17-7)13-6-14(11(9)16)4-3-12-8(2)15/h5-6H,3-4H2,1-2H3,(H,12,15)
• InChIKey: YESCDRQMFQVROK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{6-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl}ethyl)acetamide
• IUPAC传统名: N-(2-{6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl}ethyl)acetamide
• 别名: N-[2-(6-methyl-4-oxothieno[2,3-d]pyrimidin-3(4H)-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.900219
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.56169516
• LogD (pH = 7.4): 0.56256825
• Log P: 0.5625794
• 摩尔折射率: 66.5117 cm^3
• 极化性: 24.09068 Å^3
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.21
• LOG S: -2.52
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 3