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

• ChemBase编号: 785649
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: c1(c(c2c(s1)ncnc2NCC)C)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CCNc1ncnc2c1c(C)c(s2)C(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C18H20N4OS/c1-4-19-16-14-12(2)15(24-17(14)21-11-20-16)18(23)22(3)10-13-8-6-5-7-9-13/h5-9,11H,4,10H2,1-3H3,(H,19,20,21)
• InChIKey: YADLVFYPWXJPLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-4-(ethylamino)-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-benzyl-4-(ethylamino)-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-benzyl-4-(ethylamino)-N,5-dimethylthieno[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): 3.3840346
• LogD (pH = 7.4): 3.3855727
• Log P: 3.3855922
• 摩尔折射率: 99.5806 cm^3
• 极化性: 36.75916 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: 3.68
• LOG S: -4.63
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3