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

• ChemBase编号: 526907
• 分子式: C14H20N4O2S
• 平均质量: 308.3992
• 单一同位素质量: 308.1306969
• SMILES: c12c(c(sc1ncnc2N(CCCN(C)C)C)C(=O)O)C
• Canonical SMILES: CN(c1ncnc2c1c(C)c(s2)C(=O)O)CCCN(C)C
• InChI: InChI=1S/C14H20N4O2S/c1-9-10-12(18(4)7-5-6-17(2)3)15-8-16-13(10)21-11(9)14(19)20/h8H,5-7H2,1-4H3,(H,19,20)
• InChIKey: TYCYFBDYNKGKGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3708355
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.3558579
• LogD (pH = 7.4): -0.35664424
• Log P: -0.35400695
• 摩尔折射率: 85.7231 cm^3
• 极化性: 31.904396 Å^3
• 极化表面积: 69.56 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: 1
• Log P: 0.35
• LOG S: -1.75
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 6