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

• ChemBase编号: 701682
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNc1nc(C(=O)N(C)C)cnc1)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNc1cncc(n1)C(=O)N(C)C)C
• InChI: InChI=1S/C20H25N5O/c1-6-16-13(3)15-8-12(2)7-14(19(15)24-16)9-22-18-11-21-10-17(23-18)20(26)25(4)5/h7-8,10-11,24H,6,9H2,1-5H3,(H,22,23)
• InChIKey: ZUHDNXMSSLKVLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.600483
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8611407
• LogD (pH = 7.4): 2.861141
• Log P: 2.861141
• 摩尔折射率: 106.2065 cm^3
• 极化性: 39.96887 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: 2.46
• LOG S: -3.86
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5