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

• ChemBase编号: 323012
• 分子式: C18H19ClN4O2S
• 平均质量: 390.88706
• 单一同位素质量: 390.09172455
• SMILES: c1(c(c2c(s1)ncnc2NCC(c1c(Cl)cccc1)N(C)C)C)C(=O)O
• Canonical SMILES: CN(C(c1ccccc1Cl)CNc1ncnc2c1c(C)c(s2)C(=O)O)C
• InChI: InChI=1S/C18H19ClN4O2S/c1-10-14-16(21-9-22-17(14)26-15(10)18(24)25)20-8-13(23(2)3)11-6-4-5-7-12(11)19/h4-7,9,13H,8H2,1-3H3,(H,24,25)(H,20,21,22)
• InChIKey: NUFRGUNZJNKIDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: 2.28
• LOG S: -4.0
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5

JChem

• LogD (pH = 5.5): 1.3444698
• LogD (pH = 7.4): 1.1361785
• Log P: 1.3411276
• 摩尔折射率: 105.7105 cm^3
• 极化性: 39.686043 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 3.3631537
• 质子受体: 6
• 质子供体: 2