N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]pyrazin-2-amine

• ChemBase编号: 749445
• 分子式: C16H17FN4
• 平均质量: 284.3313832
• 单一同位素质量: 284.14372478
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNc1nccnc1)F
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNc1cnccn1)F
• InChI: InChI=1S/C16H17FN4/c1-3-14-10(2)13-7-12(17)6-11(16(13)21-14)8-20-15-9-18-4-5-19-15/h4-7,9,21H,3,8H2,1-2H3,(H,19,20)
• InChIKey: YTBZHBKQAXBMPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]pyrazin-2-amine
• IUPAC传统名: N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]pyrazin-2-amine
• 别名: N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]pyrazin-2-amine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 2
• Log P: 2.64
• LOG S: -3.53
• 极化表面积: 53.6 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 16.960361
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.806441
• LogD (pH = 7.4): 2.806577
• Log P: 2.8065789
• 摩尔折射率: 82.8819 cm^3
• 极化性: 31.324526 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 4