2-{[2-(1H-indol-3-yl)ethyl]amino}-N-(pyrazin-2-yl)acetamide

• ChemBase编号: 659666
• 分子式: C16H17N5O
• 平均质量: 295.33908
• 单一同位素质量: 295.14331019
• SMILES: [nH]1cc(c2c1cccc2)CCNCC(=O)Nc1nccnc1
• Canonical SMILES: O=C(Nc1cnccn1)CNCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C16H17N5O/c22-16(21-15-10-18-7-8-19-15)11-17-6-5-12-9-20-14-4-2-1-3-13(12)14/h1-4,7-10,17,20H,5-6,11H2,(H,19,21,22)
• InChIKey: BKXQZCMCLACMSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(1H-indol-3-yl)ethyl]amino}-N-(pyrazin-2-yl)acetamide
• IUPAC传统名: 2-{[2-(1H-indol-3-yl)ethyl]amino}-N-(pyrazin-2-yl)acetamide
• 别名: 2-{[2-(1H-indol-3-yl)ethyl]amino}-N-pyrazin-2-ylacetamide

理论计算性质

JChem

• Acid pKa: 11.341113
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.9053419
• LogD (pH = 7.4): -0.2840561
• Log P: 0.99041575
• 摩尔折射率: 85.5091 cm^3
• 极化性: 33.3532 Å^3
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.34
• LOG S: -2.5
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 6