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

• ChemBase编号: 330706
• 分子式: C15H17N5O2S
• 平均质量: 331.39278
• 单一同位素质量: 331.11029581
• SMILES: c12c(c(sc1ncnc2NC(Cc1[nH]nc(c1)C)C)C(=O)O)C
• Canonical SMILES: CC(Nc1ncnc2c1c(C)c(s2)C(=O)O)Cc1[nH]nc(c1)C
• InChI: InChI=1S/C15H17N5O2S/c1-7(4-10-5-8(2)19-20-10)18-13-11-9(3)12(15(21)22)23-14(11)17-6-16-13/h5-7H,4H2,1-3H3,(H,19,20)(H,21,22)(H,16,17,18)
• InChIKey: KDSFIIAMMNAQGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.155632
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.10224124
• LogD (pH = 7.4): -1.2323837
• Log P: 1.1867816
• 摩尔折射率: 90.657 cm^3
• 极化性: 32.972446 Å^3
• 极化表面积: 103.79 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: 3
• Log P: 3.0
• LOG S: -4.18
• 极化表面积: 103.79 Å^2
• 可自由旋转的化学键: 5