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

• ChemBase编号: 690321
• 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(C(C)C)C
• Canonical SMILES: CC(N(C(=O)c1sc2c(c1C)c(NCCc1ccccc1F)ncn2)C)C
• InChI: InChI=1S/C20H23FN4OS/c1-12(2)25(4)20(26)17-13(3)16-18(23-11-24-19(16)27-17)22-10-9-14-7-5-6-8-15(14)21/h5-8,11-12H,9-10H2,1-4H3,(H,22,23,24)
• InChIKey: GOVYEAIRYIXXTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(2-fluorophenyl)ethyl]amino}-N,5-dimethyl-N-(propan-2-yl)thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-{[2-(2-fluorophenyl)ethyl]amino}-N-isopropyl-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-{[2-(2-fluorophenyl)ethyl]amino}-N-isopropyl-N,5-dimethylthieno[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): 4.231991
• LogD (pH = 7.4): 4.233511
• Log P: 4.2335305
• 摩尔折射率: 108.9708 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.04
• LOG S: -5.87
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5