6-(pyrrolidine-1-carbonyl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]pyrazin-2-amine

• ChemBase编号: 522797
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNc1nc(C(=O)N2CCCC2)cnc1)C
• Canonical SMILES: Cc1cc(CNc2cncc(n2)C(=O)N2CCCC2)c2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C21H25N5O/c1-13-8-16(20-17(9-13)14(2)15(3)24-20)10-23-19-12-22-11-18(25-19)21(27)26-6-4-5-7-26/h8-9,11-12,24H,4-7,10H2,1-3H3,(H,23,25)
• InChIKey: OFRUADUUYCSGOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(pyrrolidine-1-carbonyl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]pyrazin-2-amine
• IUPAC传统名: 6-(pyrrolidine-1-carbonyl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]pyrazin-2-amine
• 别名: 6-(pyrrolidin-1-ylcarbonyl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]pyrazin-2-amine

理论计算性质

JChem

• Acid pKa: 16.617071
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.744416
• LogD (pH = 7.4): 2.744416
• Log P: 2.744416
• 摩尔折射率: 109.2235 cm^3
• 极化性: 41.08042 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.37
• LOG S: -3.87
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4