N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-amine

• ChemBase编号: 862871
• 分子式: C18H19F3N4
• 平均质量: 348.3654696
• 单一同位素质量: 348.15618129
• SMILES: c1(nc(c(c(n1)C)C)NCc1cc2c(c([nH]c2cc1)C)C)C(F)(F)F
• Canonical SMILES: Cc1c(NCc2ccc3c(c2)c(C)c([nH]3)C)nc(nc1C)C(F)(F)F
• InChI: InChI=1S/C18H19F3N4/c1-9-11(3)23-15-6-5-13(7-14(9)15)8-22-16-10(2)12(4)24-17(25-16)18(19,20)21/h5-7,23H,8H2,1-4H3,(H,22,24,25)
• InChIKey: PGMVPMLSWPBWRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.536871
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.004121
• LogD (pH = 7.4): 5.0043235
• Log P: 5.004326
• 摩尔折射率: 94.3869 cm^3
• 极化性: 34.32563 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.39
• LOG S: -4.63
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 4