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

• ChemBase编号: 595455
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNc1c(C(=O)N(C)C)cccn1)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNc1ncccc1C(=O)N(C)C)C
• InChI: InChI=1S/C21H26N4O/c1-6-18-14(3)17-11-13(2)10-15(19(17)24-18)12-23-20-16(8-7-9-22-20)21(26)25(4)5/h7-11,24H,6,12H2,1-5H3,(H,22,23)
• InChIKey: NFVQXYPTHSDURQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.907957
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.1545715
• LogD (pH = 7.4): 4.33995
• Log P: 4.342963
• 摩尔折射率: 108.7354 cm^3
• 极化性: 40.87395 Å^3
• 极化表面积: 61.02 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: 2
• 质子供体: 2
• Log P: 4.1
• LOG S: -5.26
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5