2-methyl-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 324546
• 分子式: C15H14F3N5S
• 平均质量: 353.3653696
• 单一同位素质量: 353.09220113
• SMILES: c12c(c(nc(n1)C)NCCc1nc(C(F)(F)F)cc(n1)C)ccs2
• Canonical SMILES: Cc1nc(CCNc2nc(C)nc3c2ccs3)nc(c1)C(F)(F)F
• InChI: InChI=1S/C15H14F3N5S/c1-8-7-11(15(16,17)18)23-12(20-8)3-5-19-13-10-4-6-24-14(10)22-9(2)21-13/h4,6-7H,3,5H2,1-2H3,(H,19,21,22)
• InChIKey: PBWFSFWORSQJQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 2-methyl-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}thieno[2,3-d]pyrimidin-4-amine
• 别名: 2-methyl-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.578693
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7412198
• LogD (pH = 7.4): 3.8765144
• Log P: 3.8785498
• 摩尔折射率: 86.8269 cm^3
• 极化性: 31.303755 Å^3
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.31
• LOG S: -4.6
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 4