4-(ethylamino)-N,5-dimethyl-N-(thiophen-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 567823
• 分子式: C16H18N4OS2
• 平均质量: 346.47032
• 单一同位素质量: 346.09220322
• SMILES: c1(c(c2c(s1)ncnc2NCC)C)C(=O)N(Cc1cscc1)C
• Canonical SMILES: CCNc1ncnc2c1c(C)c(s2)C(=O)N(Cc1cscc1)C
• InChI: InChI=1S/C16H18N4OS2/c1-4-17-14-12-10(2)13(23-15(12)19-9-18-14)16(21)20(3)7-11-5-6-22-8-11/h5-6,8-9H,4,7H2,1-3H3,(H,17,18,19)
• InChIKey: LZVQLUVHNJCYKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(ethylamino)-N,5-dimethyl-N-(thiophen-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-(ethylamino)-N,5-dimethyl-N-(thiophen-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-(ethylamino)-N,5-dimethyl-N-(3-thienylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 19.50487
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1644766
• LogD (pH = 7.4): 3.1660147
• Log P: 3.1660342
• 摩尔折射率: 96.6864 cm^3
• 极化性: 35.438683 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.33
• LOG S: -4.47
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3