5-methoxy-1-methyl-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-1H-indole-2-carboxamide

• ChemBase编号: 313315
• 分子式: C18H17F3N4O2
• 平均质量: 378.3483896
• 单一同位素质量: 378.13036046
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)NCc1nc(C(F)(F)F)cc(n1)C
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)NCc1nc(C)cc(n1)C(F)(F)F
• InChI: InChI=1S/C18H17F3N4O2/c1-10-6-15(18(19,20)21)24-16(23-10)9-22-17(26)14-8-11-7-12(27-3)4-5-13(11)25(14)2/h4-8H,9H2,1-3H3,(H,22,26)
• InChIKey: SKGXPWQWTXJFEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-1-methyl-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-1H-indole-2-carboxamide
• IUPAC传统名: 5-methoxy-1-methyl-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}indole-2-carboxamide
• 别名: 5-methoxy-1-methyl-N-{[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]methyl}-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.661204
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7526925
• LogD (pH = 7.4): 2.7526996
• Log P: 2.7526996
• 摩尔折射率: 93.3378 cm^3
• 极化性: 35.13134 Å^3
• 极化表面积: 69.04 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: 2.03
• LOG S: -3.69
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5