4-(ethylamino)-N-(2-methoxyethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 625619
• 分子式: C13H18N4O2S
• 平均质量: 294.37262
• 单一同位素质量: 294.11504684
• SMILES: c1(c(c2c(s1)ncnc2NCC)C)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1sc2c(c1C)c(NCC)ncn2
• InChI: InChI=1S/C13H18N4O2S/c1-4-14-11-9-8(2)10(12(18)15-5-6-19-3)20-13(9)17-7-16-11/h7H,4-6H2,1-3H3,(H,15,18)(H,14,16,17)
• InChIKey: BQYZMQGYCKPKAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(ethylamino)-N-(2-methoxyethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-(ethylamino)-N-(2-methoxyethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-(ethylamino)-N-(2-methoxyethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.598755
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3888874
• LogD (pH = 7.4): 1.3904476
• Log P: 1.3904675
• 摩尔折射率: 81.1148 cm^3
• 极化性: 29.749437 Å^3
• 极化表面积: 76.14 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: 4
• 质子供体: 2
• Log P: 1.86
• LOG S: -3.59
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 3