N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 835815
• 分子式: C17H18N6O3
• 平均质量: 354.36322
• 单一同位素质量: 354.14403847
• SMILES: c1(C(=O)N(Cc2nc(no2)CC)CC)c(nc(nc1)c1cnccc1)O
• Canonical SMILES: CCN(C(=O)c1cnc(nc1O)c1cccnc1)Cc1onc(n1)CC
• InChI: InChI=1S/C17H18N6O3/c1-3-13-20-14(26-22-13)10-23(4-2)17(25)12-9-19-15(21-16(12)24)11-6-5-7-18-8-11/h5-9H,3-4,10H2,1-2H3,(H,19,21,24)
• InChIKey: QQUNJRAAGPPVPG-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]-4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-hydroxy-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.73588
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.6304548
• LogD (pH = 7.4): 2.6381326
• Log P: 2.63843
• 摩尔折射率: 105.6983 cm^3
• 极化性: 35.262424 Å^3
• 极化表面积: 118.13 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: 8
• 质子供体: 1
• Log P: 0.22
• LOG S: -3.28
• 极化表面积: 118.13 Å^2
• 可自由旋转的化学键: 6