5-methyl-4-{[1-(1-methyl-1H-pyrazol-5-yl)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxylic acid

• ChemBase编号: 506825
• 分子式: C15H17N5O2S
• 平均质量: 331.39278
• 单一同位素质量: 331.11029581
• SMILES: c12c(c(sc1ncnc2NC(c1n(ncc1)C)CC)C(=O)O)C
• Canonical SMILES: CCC(c1ccnn1C)Nc1ncnc2c1c(C)c(s2)C(=O)O
• InChI: InChI=1S/C15H17N5O2S/c1-4-9(10-5-6-18-20(10)3)19-13-11-8(2)12(15(21)22)23-14(11)17-7-16-13/h5-7,9H,4H2,1-3H3,(H,21,22)(H,16,17,19)
• InChIKey: XIWHAPILGFATKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-{[1-(1-methyl-1H-pyrazol-5-yl)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxylic acid
• IUPAC传统名: 5-methyl-4-{[1-(2-methylpyrazol-3-yl)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxylic acid
• 别名: 5-methyl-4-{[1-(1-methyl-1H-pyrazol-5-yl)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3916545
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.3535745
• LogD (pH = 7.4): -0.7778697
• Log P: 2.1668005
• 摩尔折射率: 100.9401 cm^3
• 极化性: 33.045074 Å^3
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.4
• LOG S: -3.66
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 5