4-[(2-ethoxyethyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

• ChemBase编号: 756503
• 分子式: C12H15N3O3S
• 平均质量: 281.3308
• 单一同位素质量: 281.08341236
• SMILES: c1(c(c2c(s1)ncnc2NCCOCC)C)C(=O)O
• Canonical SMILES: Cc1c(sc2c1c(NCCOCC)ncn2)C(=O)O
• InChI: InChI=1S/C12H15N3O3S/c1-3-18-5-4-13-10-8-7(2)9(12(16)17)19-11(8)15-6-14-10/h6H,3-5H2,1-2H3,(H,16,17)(H,13,14,15)
• InChIKey: WVADOGFEMXDCID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4018955
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.34750518
• LogD (pH = 7.4): -1.4793675
• Log P: 1.4723467
• 摩尔折射率: 74.3959 cm^3
• 极化性: 27.441708 Å^3
• 极化表面积: 84.34 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: 2.38
• LOG S: -3.29
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 6