4-{[2-(dimethylamino)-1-phenylethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

• ChemBase编号: 700346
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: c12c(c(sc1ncnc2NC(CN(C)C)c1ccccc1)C(=O)O)C
• Canonical SMILES: CN(CC(c1ccccc1)Nc1ncnc2c1c(C)c(s2)C(=O)O)C
• InChI: InChI=1S/C18H20N4O2S/c1-11-14-16(19-10-20-17(14)25-15(11)18(23)24)21-13(9-22(2)3)12-7-5-4-6-8-12/h4-8,10,13H,9H2,1-3H3,(H,23,24)(H,19,20,21)
• InChIKey: WBNIRKIKYPLTNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(dimethylamino)-1-phenylethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
• IUPAC传统名: 4-{[2-(dimethylamino)-1-phenylethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
• 别名: 4-{[2-(dimethylamino)-1-phenylethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3350532
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.73391306
• LogD (pH = 7.4): 0.71231896
• Log P: 0.73500764
• 摩尔折射率: 100.9057 cm^3
• 极化性: 37.79031 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.19
• LOG S: -2.82
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6