N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2-(methylamino)pyridine-4-carboxamide

• ChemBase编号: 728780
• 分子式: C14H19N5O2
• 平均质量: 289.33296
• 单一同位素质量: 289.15387487
• SMILES: n1c(onc1CC)CN(C(=O)c1cc(ncc1)NC)CC
• Canonical SMILES: CCN(C(=O)c1ccnc(c1)NC)Cc1onc(n1)CC
• InChI: InChI=1S/C14H19N5O2/c1-4-11-17-13(21-18-11)9-19(5-2)14(20)10-6-7-16-12(8-10)15-3/h6-8H,4-5,9H2,1-3H3,(H,15,16)
• InChIKey: YKUPJNBSMNARPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2-(methylamino)pyridine-4-carboxamide
• IUPAC传统名: N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2-(methylamino)pyridine-4-carboxamide
• 别名: N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2-(methylamino)isonicotinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3072256
• LogD (pH = 7.4): 1.3934603
• Log P: 1.3946843
• 摩尔折射率: 81.8358 cm^3
• 极化性: 29.130636 Å^3
• 极化表面积: 84.15 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: 5
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.1
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 6