1-methyl-N-{3-[(5-methylpyridin-2-yl)amino]propyl}azepane-2-carboxamide

• ChemBase编号: 429631
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: N1(C(C(=O)NCCCNc2ncc(cc2)C)CCCCC1)C
• Canonical SMILES: Cc1ccc(nc1)NCCCNC(=O)C1CCCCCN1C
• InChI: InChI=1S/C17H28N4O/c1-14-8-9-16(20-13-14)18-10-6-11-19-17(22)15-7-4-3-5-12-21(15)2/h8-9,13,15H,3-7,10-12H2,1-2H3,(H,18,20)(H,19,22)
• InChIKey: ZSQBVDBVSLWAQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{3-[(5-methylpyridin-2-yl)amino]propyl}azepane-2-carboxamide
• IUPAC传统名: 1-methyl-N-{3-[(5-methylpyridin-2-yl)amino]propyl}azepane-2-carboxamide
• 别名: 1-methyl-N-{3-[(5-methyl-2-pyridinyl)amino]propyl}-2-azepanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.676406
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1315844
• LogD (pH = 7.4): 0.7117197
• Log P: 1.8164425
• 摩尔折射率: 91.6259 cm^3
• 极化性: 34.596832 Å^3
• 极化表面积: 57.26 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: 3
• 质子供体: 2
• Log P: 1.83
• LOG S: -2.98
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 6