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

• ChemBase编号: 709767
• 分子式: C17H17FN4OS
• 平均质量: 344.4064832
• 单一同位素质量: 344.1107104
• SMILES: c1(c(c2c(s1)ncnc2NCC)C)C(=O)NCc1c(F)cccc1
• Canonical SMILES: CCNc1ncnc2c1c(C)c(s2)C(=O)NCc1ccccc1F
• InChI: InChI=1S/C17H17FN4OS/c1-3-19-15-13-10(2)14(24-17(13)22-9-21-15)16(23)20-8-11-6-4-5-7-12(11)18/h4-7,9H,3,8H2,1-2H3,(H,20,23)(H,19,21,22)
• InChIKey: GMJZXZFAZMFXDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.5024395
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3030403
• LogD (pH = 7.4): 3.304598
• Log P: 3.3046181
• 摩尔折射率: 94.9003 cm^3
• 极化性: 34.611675 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: 3.91
• LOG S: -5.21
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 3