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

• ChemBase编号: 721784
• 分子式: C18H19FN4OS
• 平均质量: 358.4330632
• 单一同位素质量: 358.12636047
• SMILES: c1(c(c2c(s1)ncnc2NCCc1c(F)cccc1)C)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1sc2c(c1C)c(NCCc1ccccc1F)ncn2)C
• InChI: InChI=1S/C18H19FN4OS/c1-11-14-16(20-9-8-12-6-4-5-7-13(12)19)21-10-22-17(14)25-15(11)18(24)23(2)3/h4-7,10H,8-9H2,1-3H3,(H,20,21,22)
• InChIKey: YNFCIFQYQGXKRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 3.4601474
• 摩尔折射率: 99.8034 cm^3
• 极化性: 36.375034 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
• Acid pKa: 19.004923
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4586024
• LogD (pH = 7.4): 3.460128

Provided by Chembridge

• Log P: 3.2
• LOG S: -4.97
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1