6-{[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]amino}-N,N-dimethylpyrazine-2-carboxamide

• ChemBase编号: 676817
• 分子式: C19H22FN5O
• 平均质量: 355.4092832
• 单一同位素质量: 355.18083857
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNc1nc(C(=O)N(C)C)cnc1)F
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNc1cncc(n1)C(=O)N(C)C)F
• InChI: InChI=1S/C19H22FN5O/c1-5-15-11(2)14-7-13(20)6-12(18(14)24-15)8-22-17-10-21-9-16(23-17)19(26)25(3)4/h6-7,9-10,24H,5,8H2,1-4H3,(H,22,23)
• InChIKey: DNBZRQAJKZLFQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]amino}-N,N-dimethylpyrazine-2-carboxamide
• IUPAC传统名: 6-{[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]amino}-N,N-dimethylpyrazine-2-carboxamide
• 别名: 6-{[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]amino}-N,N-dimethylpyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 16.558987
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4904213
• LogD (pH = 7.4): 2.4904215
• Log P: 2.4904215
• 摩尔折射率: 101.3817 cm^3
• 极化性: 37.854805 Å^3
• 极化表面积: 73.91 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: 3
• 质子供体: 2
• Log P: 2.14
• LOG S: -3.62
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5