4-methyl-2-{4-oxo-3H,4H-thieno[3,2-d]pyrimidin-3-yl}pentanamide

• ChemBase编号: 315586
• 分子式: C12H15N3O2S
• 平均质量: 265.3314
• 单一同位素质量: 265.08849774
• SMILES: n1(c(=O)c2c(nc1)ccs2)C(C(=O)N)CC(C)C
• Canonical SMILES: CC(CC(n1cnc2c(c1=O)scc2)C(=O)N)C
• InChI: InChI=1S/C12H15N3O2S/c1-7(2)5-9(11(13)16)15-6-14-8-3-4-18-10(8)12(15)17/h3-4,6-7,9H,5H2,1-2H3,(H2,13,16)
• InChIKey: XSRDXAUPEOSPCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.21158
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3551034
• LogD (pH = 7.4): 1.3552129
• Log P: 1.3552144
• 摩尔折射率: 70.7603 cm^3
• 极化性: 25.985413 Å^3
• 极化表面积: 75.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.11
• 极化表面积: 77.98 Å^2
• 可自由旋转的化学键: 4