N-[1-(pyrazin-2-yl)propan-2-yl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 615314
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)NC(Cc1nccnc1)C
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cc(C)cc2C)NC(Cc1nccnc1)C
• InChI: InChI=1S/C20H24N4O/c1-12-7-13(2)20-18(8-12)17(15(4)24-20)10-19(25)23-14(3)9-16-11-21-5-6-22-16/h5-8,11,14,24H,9-10H2,1-4H3,(H,23,25)
• InChIKey: YRHUBTPZYPDAPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(pyrazin-2-yl)propan-2-yl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-[1-(pyrazin-2-yl)propan-2-yl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-[1-methyl-2-(2-pyrazinyl)ethyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.46092
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.377077
• LogD (pH = 7.4): 2.3770814
• Log P: 2.3770816
• 摩尔折射率: 99.2979 cm^3
• 极化性: 39.052658 Å^3
• 极化表面积: 70.67 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: 1.87
• LOG S: -3.25
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5