4-{[(1-ethyl-1H-imidazol-2-yl)methyl](methyl)amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

• ChemBase编号: 489013
• 分子式: C15H17N5O2S
• 平均质量: 331.39278
• 单一同位素质量: 331.11029581
• SMILES: c12c(c(sc1ncnc2N(Cc1n(ccn1)CC)C)C(=O)O)C
• Canonical SMILES: CCn1ccnc1CN(c1ncnc2c1c(C)c(s2)C(=O)O)C
• InChI: InChI=1S/C15H17N5O2S/c1-4-20-6-5-16-10(20)7-19(3)13-11-9(2)12(15(21)22)23-14(11)18-8-17-13/h5-6,8H,4,7H2,1-3H3,(H,21,22)
• InChIKey: HRKFQZXPFMIBNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.345255
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1558878
• LogD (pH = 7.4): -0.06357596
• Log P: 1.2288387
• 摩尔折射率: 89.3783 cm^3
• 极化性: 33.05168 Å^3
• 极化表面积: 84.14 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: 1
• Log P: 2.21
• LOG S: -3.51
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5