1,3-dimethyl-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

• ChemBase编号: 627892
• 分子式: C13H13F3N6S
• 平均质量: 342.3427296
• 单一同位素质量: 342.08745011
• SMILES: c12c(c(nn2C)C)sc(n1)NCc1nc(C(F)(F)F)cc(n1)C
• Canonical SMILES: Cc1nc(CNc2nc3c(s2)c(nn3C)C)nc(c1)C(F)(F)F
• InChI: InChI=1S/C13H13F3N6S/c1-6-4-8(13(14,15)16)19-9(18-6)5-17-12-20-11-10(23-12)7(2)21-22(11)3/h4H,5H2,1-3H3,(H,17,20)
• InChIKey: MERPPRKDONWOJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine
• IUPAC传统名: 1,3-dimethyl-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}pyrazolo[3,4-d][1,3]thiazol-5-amine
• 别名: 1,3-dimethyl-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

理论计算性质

JChem

• Acid pKa: 12.6832285
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6467955
• LogD (pH = 7.4): 2.6472914
• Log P: 2.6473
• 摩尔折射率: 91.4736 cm^3
• 极化性: 29.11791 Å^3
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.47
• LOG S: -3.81
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 4