4-{[2-(diethylamino)-2-(furan-2-yl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

• ChemBase编号: 456150
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: c1(c(c2c(s1)ncnc2NCC(c1occc1)N(CC)CC)C)C(=O)O
• Canonical SMILES: CCN(C(c1ccco1)CNc1ncnc2c1c(C)c(s2)C(=O)O)CC
• InChI: InChI=1S/C18H22N4O3S/c1-4-22(5-2)12(13-7-6-8-25-13)9-19-16-14-11(3)15(18(23)24)26-17(14)21-10-20-16/h6-8,10,12H,4-5,9H2,1-3H3,(H,23,24)(H,19,20,21)
• InChIKey: JQNUPYVUBAYTRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(diethylamino)-2-(furan-2-yl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
• IUPAC传统名: 4-{[2-(diethylamino)-2-(furan-2-yl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
• 别名: 4-{[2-(diethylamino)-2-(2-furyl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3598077
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.5076906
• LogD (pH = 7.4): 0.4831222
• Log P: 0.50880635
• 摩尔折射率: 102.7938 cm^3
• 极化性: 38.37114 Å^3
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.8
• LOG S: -3.47
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 8