1-methyl-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}azepane-2-carboxamide

• ChemBase编号: 585975
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: N1(C(C(=O)NCCNc2c(cncc2)C)CCCCC1)C
• Canonical SMILES: CN1CCCCCC1C(=O)NCCNc1ccncc1C
• InChI: InChI=1S/C16H26N4O/c1-13-12-17-8-7-14(13)18-9-10-19-16(21)15-6-4-3-5-11-20(15)2/h7-8,12,15H,3-6,9-11H2,1-2H3,(H,17,18)(H,19,21)
• InChIKey: LMZXWCRLKQDDDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}azepane-2-carboxamide
• IUPAC传统名: 1-methyl-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}azepane-2-carboxamide
• 别名: 1-methyl-N-{2-[(3-methyl-4-pyridinyl)amino]ethyl}-2-azepanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.556505
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.517193
• LogD (pH = 7.4): -0.6918711
• Log P: 1.1620252
• 摩尔折射率: 86.447 cm^3
• 极化性: 32.751183 Å^3
• 极化表面积: 57.26 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: 1.52
• LOG S: -2.62
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 5