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

• ChemBase编号: 427828
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: [nH]1c(c(c2c1ccc(c2)CNc1nc(C(=O)N(C)C)cnc1)C)CC
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2)CNc1cncc(n1)C(=O)N(C)C
• InChI: InChI=1S/C19H23N5O/c1-5-15-12(2)14-8-13(6-7-16(14)22-15)9-21-18-11-20-10-17(23-18)19(25)24(3)4/h6-8,10-11,22H,5,9H2,1-4H3,(H,21,23)
• InChIKey: POLYHRIKSUVSGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.693882
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3477194
• LogD (pH = 7.4): 2.3477197
• Log P: 2.3477197
• 摩尔折射率: 101.1653 cm^3
• 极化性: 38.203465 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: 2.0
• LOG S: -3.37
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5