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

• ChemBase编号: 606465
• 分子式: C19H19F3N4O3S
• 平均质量: 440.4393696
• 单一同位素质量: 440.11299615
• SMILES: c1(c(c2c(s1)ncnc2NCCOC)C)C(=O)NCc1cc(OC(F)(F)F)ccc1
• Canonical SMILES: COCCNc1ncnc2c1c(C)c(s2)C(=O)NCc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C19H19F3N4O3S/c1-11-14-16(23-6-7-28-2)25-10-26-18(14)30-15(11)17(27)24-9-12-4-3-5-13(8-12)29-19(20,21)22/h3-5,8,10H,6-7,9H2,1-2H3,(H,24,27)(H,23,25,26)
• InChIKey: WUGPEELYWKDDTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.575765
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.1877465
• LogD (pH = 7.4): 4.189225
• Log P: 4.1892443
• 摩尔折射率: 104.0491 cm^3
• 极化性: 39.37463 Å^3
• 极化表面积: 85.37 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: 4.13
• LOG S: -5.84
• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 7