1-{2-methylthieno[3,2-d]pyrimidin-4-yl}-4-(1H-1,2,4-triazole-3-carbonyl)piperazine

• ChemBase编号: 718045
• 分子式: C14H15N7OS
• 平均质量: 329.3802
• 单一同位素质量: 329.10587914
• SMILES: c1(c2c(nc(n1)C)ccs2)N1CCN(C(=O)c2nc[nH]n2)CC1
• Canonical SMILES: Cc1nc2ccsc2c(n1)N1CCN(CC1)C(=O)c1nc[nH]n1
• InChI: InChI=1S/C14H15N7OS/c1-9-17-10-2-7-23-11(10)13(18-9)20-3-5-21(6-4-20)14(22)12-15-8-16-19-12/h2,7-8H,3-6H2,1H3,(H,15,16,19)
• InChIKey: RLIBEGVTRABEKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methylthieno[3,2-d]pyrimidin-4-yl}-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• IUPAC传统名: 1-{2-methylthieno[3,2-d]pyrimidin-4-yl}-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• 别名: 2-methyl-4-[4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazin-1-yl]thieno[3,2-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 8.226341
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7681956
• LogD (pH = 7.4): 1.7776619
• Log P: 1.8378023
• 摩尔折射率: 88.5711 cm^3
• 极化性: 32.67557 Å^3
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.4
• LOG S: -2.31
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 2