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

• ChemBase编号: 510807
• 分子式: C17H18N4OS
• 平均质量: 326.41602
• 单一同位素质量: 326.12013222
• SMILES: c1(c(c2c(s1)ncnc2NCC)C)C(=O)NCc1ccccc1
• Canonical SMILES: CCNc1ncnc2c1c(C)c(s2)C(=O)NCc1ccccc1
• InChI: InChI=1S/C17H18N4OS/c1-3-18-15-13-11(2)14(23-17(13)21-10-20-15)16(22)19-9-12-7-5-4-6-8-12/h4-8,10H,3,9H2,1-2H3,(H,19,22)(H,18,20,21)
• InChIKey: RUEUFYVZPYCCGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.600193
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1603384
• LogD (pH = 7.4): 3.1618962
• Log P: 3.1619163
• 摩尔折射率: 94.6839 cm^3
• 极化性: 34.91897 Å^3
• 极化表面积: 66.91 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: 2
• Log P: 3.77
• LOG S: -4.98
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 3