2-(4-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-1H-pyrazol-1-yl)-N-(1-methyl-1H-pyrazol-5-yl)acetamide

• ChemBase编号: 609082
• 分子式: C17H17N7OS
• 平均质量: 367.42818
• 单一同位素质量: 367.1215292
• SMILES: c12c(sc(c1C)C)ncnc2c1cn(nc1)CC(=O)Nc1n(ncc1)C
• Canonical SMILES: O=C(Nc1ccnn1C)Cn1ncc(c1)c1ncnc2c1c(C)c(s2)C
• InChI: InChI=1S/C17H17N7OS/c1-10-11(2)26-17-15(10)16(18-9-19-17)12-6-21-24(7-12)8-14(25)22-13-4-5-20-23(13)3/h4-7,9H,8H2,1-3H3,(H,22,25)
• InChIKey: JXEYNOHIJLGHSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-1H-pyrazol-1-yl)-N-(1-methyl-1H-pyrazol-5-yl)acetamide
• IUPAC传统名: 2-(4-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}pyrazol-1-yl)-N-(2-methylpyrazol-3-yl)acetamide
• 别名: 2-[4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]-N-(1-methyl-1H-pyrazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.077239
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3427658
• LogD (pH = 7.4): 2.3428743
• Log P: 2.3428764
• 摩尔折射率: 122.2987 cm^3
• 极化性: 38.39512 Å^3
• 极化表面积: 90.52 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: 5
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.35
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 4