(2S)-N1-{4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl}pyrrolidine-1,2-dicarboxamide

• ChemBase编号: 312751
• 分子式: C19H22F3N5O2S
• 平均质量: 441.4704896
• 单一同位素质量: 441.14463063
• SMILES: N1([C@@H](CCC1)C(=O)N)C(=O)Nc1sc(c(n1)C)c1cc(ncc1)C(C(F)(F)F)(C)C
• Canonical SMILES: NC(=O)[C@@H]1CCCN1C(=O)Nc1nc(c(s1)c1ccnc(c1)C(C(F)(F)F)(C)C)C
• InChI: InChI=1S/C19H22F3N5O2S/c1-10-14(11-6-7-24-13(9-11)18(2,3)19(20,21)22)30-16(25-10)26-17(29)27-8-4-5-12(27)15(23)28/h6-7,9,12H,4-5,8H2,1-3H3,(H2,23,28)(H,25,26,29)/t12-/m0/s1
• InChIKey: STUWGJZDJHPWGZ-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N1-{4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl}pyrrolidine-1,2-dicarboxamide
• IUPAC传统名: (2S)-N1-{4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl}pyrrolidine-1,2-dicarboxamide
• 别名: BYL719

登记号

• CAS号: 1217486-61-7

理论计算性质

• Acid pKa: 10.593245
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8087049
• LogD (pH = 7.4): 2.8092878
• Log P: 2.809563
• 摩尔折射率: 105.8472 cm^3
• 极化性: 40.416782 Å^3
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

药理学性质

• 作用靶点: PI3K

产品相关信息

• 成盐信息: Free Base