N-[(5-methylpyrazin-2-yl)methyl]azepane-4-carboxamide

• ChemBase编号: 316952
• 分子式: C13H20N4O
• 平均质量: 248.3241
• 单一同位素质量: 248.16371128
• SMILES: C(=O)(NCc1ncc(nc1)C)C1CCNCCC1
• Canonical SMILES: Cc1ncc(nc1)CNC(=O)C1CCNCCC1
• InChI: InChI=1S/C13H20N4O/c1-10-7-16-12(8-15-10)9-17-13(18)11-3-2-5-14-6-4-11/h7-8,11,14H,2-6,9H2,1H3,(H,17,18)
• InChIKey: DDTHPIOZGNTLRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylpyrazin-2-yl)methyl]azepane-4-carboxamide
• IUPAC传统名: N-[(5-methylpyrazin-2-yl)methyl]azepane-4-carboxamide
• 别名: N-[(5-methylpyrazin-2-yl)methyl]azepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.9941225
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.9904852
• LogD (pH = 7.4): -3.6033218
• Log P: -0.7564954
• 摩尔折射率: 68.7633 cm^3
• 极化性: 27.038567 Å^3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.66
• LOG S: -1.76
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 3