4-{[2-(dimethylamino)ethyl]amino}-5-methyl-N-{[4-(trifluoromethoxy)phenyl]methyl}thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 489329
• 分子式: C20H22F3N5O2S
• 平均质量: 453.4811896
• 单一同位素质量: 453.14463063
• SMILES: c1(c(c2c(s1)ncnc2NCCN(C)C)C)C(=O)NCc1ccc(OC(F)(F)F)cc1
• Canonical SMILES: CN(CCNc1ncnc2c1c(C)c(s2)C(=O)NCc1ccc(cc1)OC(F)(F)F)C
• InChI: InChI=1S/C20H22F3N5O2S/c1-12-15-17(24-8-9-28(2)3)26-11-27-19(15)31-16(12)18(29)25-10-13-4-6-14(7-5-13)30-20(21,22)23/h4-7,11H,8-10H2,1-3H3,(H,25,29)(H,24,26,27)
• InChIKey: WVGFATDXKFFPQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(dimethylamino)ethyl]amino}-5-methyl-N-{[4-(trifluoromethoxy)phenyl]methyl}thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-{[2-(dimethylamino)ethyl]amino}-5-methyl-N-{[4-(trifluoromethoxy)phenyl]methyl}thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-{[2-(dimethylamino)ethyl]amino}-5-methyl-N-[4-(trifluoromethoxy)benzyl]thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.607462
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2206833
• LogD (pH = 7.4): 2.9239383
• Log P: 4.254864
• 摩尔折射率: 111.0247 cm^3
• 极化性: 41.959656 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: 4.48
• LOG S: -5.24
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 7