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

• ChemBase编号: 785998
• 分子式: C15H15N5O2S
• 平均质量: 329.3769
• 单一同位素质量: 329.09464575
• SMILES: c12c(c(sc1ncnc2NC(Cc1nccnc1)C)C(=O)O)C
• Canonical SMILES: CC(Nc1ncnc2c1c(C)c(s2)C(=O)O)Cc1cnccn1
• InChI: InChI=1S/C15H15N5O2S/c1-8(5-10-6-16-3-4-17-10)20-13-11-9(2)12(15(21)22)23-14(11)19-7-18-13/h3-4,6-8H,5H2,1-2H3,(H,21,22)(H,18,19,20)
• InChIKey: TWOZQYCAUNLWCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4004078
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.6331285
• LogD (pH = 7.4): -1.7650104
• Log P: 1.1856767
• 摩尔折射率: 87.4986 cm^3
• 极化性: 32.61094 Å^3
• 极化表面积: 100.89 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: 6
• 质子供体: 2
• Log P: 1.95
• LOG S: -3.27
• 极化表面积: 100.89 Å^2
• 可自由旋转的化学键: 5