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

• ChemBase编号: 701659
• 分子式: C16H19N5O2S
• 平均质量: 345.41936
• 单一同位素质量: 345.12594587
• SMILES: n1(nc(c(c1C)C)C)CC(=O)N(Cc1nc2c(c(=O)[nH]1)scc2)C
• Canonical SMILES: CN(C(=O)Cn1nc(c(c1C)C)C)Cc1nc2ccsc2c(=O)[nH]1
• InChI: InChI=1S/C16H19N5O2S/c1-9-10(2)19-21(11(9)3)8-14(22)20(4)7-13-17-12-5-6-24-15(12)16(23)18-13/h5-6H,7-8H2,1-4H3,(H,17,18,23)
• InChIKey: WTLWEWOYYGOKHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 1.26
• LOG S: -2.79
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 105.1647 cm^3
• 极化性: 34.00468 Å^3
• 极化表面积: 79.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 8.967434
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7490397
• LogD (pH = 7.4): 0.74139124
• Log P: 0.75150245