5-[6-(aminomethyl)pyridin-3-yl]-N,N-diethylfuran-2-carboxamide

• ChemBase编号: 733936
• 分子式: C15H19N3O2
• 平均质量: 273.33026
• 单一同位素质量: 273.14772686
• SMILES: c1(oc(cc1)c1cnc(cc1)CN)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1ccc(o1)c1ccc(nc1)CN)CC
• InChI: InChI=1S/C15H19N3O2/c1-3-18(4-2)15(19)14-8-7-13(20-14)11-5-6-12(9-16)17-10-11/h5-8,10H,3-4,9,16H2,1-2H3
• InChIKey: LHEQKRPQMZDVKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[6-(aminomethyl)pyridin-3-yl]-N,N-diethylfuran-2-carboxamide
• IUPAC传统名: 5-[6-(aminomethyl)pyridin-3-yl]-N,N-diethylfuran-2-carboxamide
• 别名: 5-[6-(aminomethyl)pyridin-3-yl]-N,N-diethyl-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0988846
• LogD (pH = 7.4): -0.50042707
• Log P: 0.60189515
• 摩尔折射率: 77.6259 cm^3
• 极化性: 30.82203 Å^3
• 极化表面积: 72.36 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: 4
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.0
• 极化表面积: 72.36 Å^2
• 可自由旋转的化学键: 5