4-{[2-(azepan-1-yl)ethyl](methyl)amino}-N-(2-hydroxyethyl)pyridine-2-carboxamide

• ChemBase编号: 696327
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: c1(cc(N(CCN2CCCCCC2)C)ccn1)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nccc(c1)N(CCN1CCCCCC1)C
• InChI: InChI=1S/C17H28N4O2/c1-20(11-12-21-9-4-2-3-5-10-21)15-6-7-18-16(14-15)17(23)19-8-13-22/h6-7,14,22H,2-5,8-13H2,1H3,(H,19,23)
• InChIKey: SEJQLRBPIIYQKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(azepan-1-yl)ethyl](methyl)amino}-N-(2-hydroxyethyl)pyridine-2-carboxamide
• IUPAC传统名: 4-{[2-(azepan-1-yl)ethyl](methyl)amino}-N-(2-hydroxyethyl)pyridine-2-carboxamide
• 别名: 4-[[2-(1-azepanyl)ethyl](methyl)amino]-N-(2-hydroxyethyl)-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.518025
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4094899
• LogD (pH = 7.4): -0.9721775
• Log P: 0.9472612
• 摩尔折射率: 92.9872 cm^3
• 极化性: 35.081825 Å^3
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.68
• LOG S: -2.97
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 7