N,N-diethyl-4-{[2-(2-fluorophenyl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 496440
• 分子式: C20H23FN4OS
• 平均质量: 386.4862232
• 单一同位素质量: 386.1576606
• SMILES: c1(c(c2c(s1)ncnc2NCCc1c(F)cccc1)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1sc2c(c1C)c(NCCc1ccccc1F)ncn2)CC
• InChI: InChI=1S/C20H23FN4OS/c1-4-25(5-2)20(26)17-13(3)16-18(23-12-24-19(16)27-17)22-11-10-14-8-6-7-9-15(14)21/h6-9,12H,4-5,10-11H2,1-3H3,(H,22,23,24)
• InChIKey: JHRPUJQJMHCEDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-4-{[2-(2-fluorophenyl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N,N-diethyl-4-{[2-(2-fluorophenyl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N,N-diethyl-4-{[2-(2-fluorophenyl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 19.004425
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.1722236
• LogD (pH = 7.4): 4.1737437
• Log P: 4.1737633
• 摩尔折射率: 109.3006 cm^3
• 极化性: 40.04479 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.26
• LOG S: -5.45
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5