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

• ChemBase编号: 402813
• 分子式: C23H28FN5O2S
• 平均质量: 457.5641232
• 单一同位素质量: 457.19477438
• SMILES: c1(c(c2c(s1)ncnc2NCCCN1CCOCC1)C)C(=O)NCCc1c(F)cccc1
• Canonical SMILES: O=C(c1sc2c(c1C)c(NCCCN1CCOCC1)ncn2)NCCc1ccccc1F
• InChI: InChI=1S/C23H28FN5O2S/c1-16-19-21(25-8-4-10-29-11-13-31-14-12-29)27-15-28-23(19)32-20(16)22(30)26-9-7-17-5-2-3-6-18(17)24/h2-3,5-6,15H,4,7-14H2,1H3,(H,26,30)(H,25,27,28)
• InChIKey: AIBOOVGAJCJZBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.626049
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4479077
• LogD (pH = 7.4): 2.9051812
• Log P: 3.0965753
• 摩尔折射率: 126.8657 cm^3
• 极化性: 47.15023 Å^3
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.0
• LOG S: -5.11
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 9