2-(4-{5-methylthieno[2,3-d]pyrimidin-4-yl}-1H-pyrazol-1-yl)-N-(2-propyl-2H-1,2,3-triazol-4-yl)acetamide

• ChemBase编号: 858023
• 分子式: C17H18N8OS
• 平均质量: 382.44282
• 单一同位素质量: 382.13242824
• SMILES: c1(c2c3c(scc3C)ncn2)cn(nc1)CC(=O)Nc1nn(nc1)CCC
• Canonical SMILES: CCCn1ncc(n1)NC(=O)Cn1ncc(c1)c1ncnc2c1c(C)cs2
• InChI: InChI=1S/C17H18N8OS/c1-3-4-25-21-6-13(23-25)22-14(26)8-24-7-12(5-20-24)16-15-11(2)9-27-17(15)19-10-18-16/h5-7,9-10H,3-4,8H2,1-2H3,(H,22,23,26)
• InChIKey: QRVOJNXMMMNRJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.826721
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.405782
• LogD (pH = 7.4): 2.4056578
• Log P: 2.4058125
• 摩尔折射率: 126.5038 cm^3
• 极化性: 39.443047 Å^3
• 极化表面积: 103.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.73
• 极化表面积: 103.41 Å^2
• 可自由旋转的化学键: 6