N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-6-(pyrrolidine-1-carbonyl)pyrazin-2-amine

• ChemBase编号: 508152
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: [nH]1c(c(c2c1ccc(c2)CNc1nc(C(=O)N2CCCC2)cnc1)C)CC
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2)CNc1cncc(n1)C(=O)N1CCCC1
• InChI: InChI=1S/C21H25N5O/c1-3-17-14(2)16-10-15(6-7-18(16)24-17)11-23-20-13-22-12-19(25-20)21(27)26-8-4-5-9-26/h6-7,10,12-13,24H,3-5,8-9,11H2,1-2H3,(H,23,25)
• InChIKey: LLWNQQIYCKNTAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-6-(pyrrolidine-1-carbonyl)pyrazin-2-amine
• IUPAC传统名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-6-(pyrrolidine-1-carbonyl)pyrazin-2-amine
• 别名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-6-(pyrrolidin-1-ylcarbonyl)pyrazin-2-amine

理论计算性质

JChem

• Acid pKa: 16.692347
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.753517
• LogD (pH = 7.4): 2.7535172
• Log P: 2.7535172
• 摩尔折射率: 108.7063 cm^3
• 极化性: 41.158443 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: 2.44
• LOG S: -3.93
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5