N-[2-(azepan-1-yl)ethyl]-N-ethyl-2-(methylamino)pyridine-3-carboxamide

• ChemBase编号: 478141
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: c1(C(=O)N(CCN2CCCCCC2)CC)c(nccc1)NC
• Canonical SMILES: CCN(C(=O)c1cccnc1NC)CCN1CCCCCC1
• InChI: InChI=1S/C17H28N4O/c1-3-21(14-13-20-11-6-4-5-7-12-20)17(22)15-9-8-10-19-16(15)18-2/h8-10H,3-7,11-14H2,1-2H3,(H,18,19)
• InChIKey: FONIDRXDGWWBOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(azepan-1-yl)ethyl]-N-ethyl-2-(methylamino)pyridine-3-carboxamide
• IUPAC传统名: N-[2-(azepan-1-yl)ethyl]-N-ethyl-2-(methylamino)pyridine-3-carboxamide
• 别名: N-(2-azepan-1-ylethyl)-N-ethyl-2-(methylamino)nicotinamide

理论计算性质

JChem

• Acid pKa: 19.86252
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.76957345
• LogD (pH = 7.4): 1.0537786
• Log P: 2.4411888
• 摩尔折射率: 92.7909 cm^3
• 极化性: 34.457684 Å^3
• 极化表面积: 48.47 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: 1
• Log P: 2.99
• LOG S: -3.98
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6