4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

• ChemBase编号: 716394
• 分子式: C17H22N4O3S
• 平均质量: 362.44658
• 单一同位素质量: 362.14126158
• SMILES: c12c(c(sc1ncnc2N1CCN(C(=O)C(C)(C)C)CC1)C(=O)O)C
• Canonical SMILES: O=C(C(C)(C)C)N1CCN(CC1)c1ncnc2c1c(C)c(s2)C(=O)O
• InChI: InChI=1S/C17H22N4O3S/c1-10-11-13(18-9-19-14(11)25-12(10)15(22)23)20-5-7-21(8-6-20)16(24)17(2,3)4/h9H,5-8H2,1-4H3,(H,22,23)
• InChIKey: LTMHCWTUMRAHHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
• IUPAC传统名: 4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
• 别名: 4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3516061
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.85055083
• LogD (pH = 7.4): -0.2806021
• Log P: 2.7229702
• 摩尔折射率: 96.8623 cm^3
• 极化性: 36.42237 Å^3
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.81
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 3