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

• ChemBase编号: 743552
• 分子式: C14H22N4O
• 平均质量: 262.35068
• 单一同位素质量: 262.17936134
• SMILES: C(=O)(C1N(C)CCCCC1)NCc1ncc(nc1)C
• Canonical SMILES: Cc1ncc(nc1)CNC(=O)C1CCCCCN1C
• InChI: InChI=1S/C14H22N4O/c1-11-8-16-12(9-15-11)10-17-14(19)13-6-4-3-5-7-18(13)2/h8-9,13H,3-7,10H2,1-2H3,(H,17,19)
• InChIKey: SAKICQGYXIMVHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[(5-methylpyrazin-2-yl)methyl]azepane-2-carboxamide
• IUPAC传统名: 1-methyl-N-[(5-methylpyrazin-2-yl)methyl]azepane-2-carboxamide
• 别名: 1-methyl-N-[(5-methylpyrazin-2-yl)methyl]azepane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.460363
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.307421
• LogD (pH = 7.4): -0.5522402
• Log P: 0.09374763
• 摩尔折射率: 73.648 cm^3
• 极化性: 28.878212 Å^3
• 极化表面积: 58.12 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: 1
• Log P: 0.0
• LOG S: -2.42
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3