N-[1-(3-methylbutan-2-yl)-1H-pyrazol-5-yl]-2-{4-oxo-3H,4H-thieno[3,2-d]pyrimidin-3-yl}acetamide

• ChemBase编号: 742182
• 分子式: C16H19N5O2S
• 平均质量: 345.41936
• 单一同位素质量: 345.12594587
• SMILES: c12c(=O)n(cnc1ccs2)CC(=O)Nc1n(ncc1)C(C(C)C)C
• Canonical SMILES: O=C(Nc1ccnn1C(C(C)C)C)Cn1cnc2c(c1=O)scc2
• InChI: InChI=1S/C16H19N5O2S/c1-10(2)11(3)21-13(4-6-18-21)19-14(22)8-20-9-17-12-5-7-24-15(12)16(20)23/h4-7,9-11H,8H2,1-3H3,(H,19,22)
• InChIKey: BPQZPZUTSAJWNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-methylbutan-2-yl)-1H-pyrazol-5-yl]-2-{4-oxo-3H,4H-thieno[3,2-d]pyrimidin-3-yl}acetamide
• IUPAC传统名: N-[2-(3-methylbutan-2-yl)pyrazol-3-yl]-2-{4-oxothieno[3,2-d]pyrimidin-3-yl}acetamide
• 别名: N-[1-(1,2-dimethylpropyl)-1H-pyrazol-5-yl]-2-(4-oxothieno[3,2-d]pyrimidin-3(4H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.054493
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9515
• LogD (pH = 7.4): 1.9516027
• Log P: 1.9516137
• 摩尔折射率: 105.3676 cm^3
• 极化性: 34.144756 Å^3
• 极化表面积: 79.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.24
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 5