N-(2-methyl-2H-1,2,3-triazol-4-yl)-2-(4-{7-methylthieno[3,2-d]pyrimidin-4-yl}-1H-pyrazol-1-yl)acetamide

• ChemBase编号: 841452
• 分子式: C15H14N8OS
• 平均质量: 354.38966
• 单一同位素质量: 354.10112811
• SMILES: c1(c2c3scc(c3ncn2)C)cn(nc1)CC(=O)Nc1nn(nc1)C
• Canonical SMILES: O=C(Nc1cnn(n1)C)Cn1ncc(c1)c1ncnc2c1scc2C
• InChI: InChI=1S/C15H14N8OS/c1-9-7-25-15-13(9)16-8-17-14(15)10-3-19-23(5-10)6-12(24)20-11-4-18-22(2)21-11/h3-5,7-8H,6H2,1-2H3,(H,20,21,24)
• InChIKey: KGDHLHKLZMNQCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methyl-2H-1,2,3-triazol-4-yl)-2-(4-{7-methylthieno[3,2-d]pyrimidin-4-yl}-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-(2-methyl-1,2,3-triazol-4-yl)-2-(4-{7-methylthieno[3,2-d]pyrimidin-4-yl}pyrazol-1-yl)acetamide
• 别名: 2-[4-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]-N-(2-methyl-2H-1,2,3-triazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.827722
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5448401
• LogD (pH = 7.4): 1.5447159
• Log P: 1.5448704
• 摩尔折射率: 116.9066 cm^3
• 极化性: 36.420204 Å^3
• 极化表面积: 103.41 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: 6
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.8
• 极化表面积: 103.41 Å^2
• 可自由旋转的化学键: 4