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

• ChemBase编号: 474190
• 分子式: C18H20N6O3
• 平均质量: 368.3898
• 单一同位素质量: 368.15968853
• SMILES: c1(C(=O)N(Cc2nc(on2)CCC)CC)c(nc(nc1)c1cnccc1)O
• Canonical SMILES: CCCc1onc(n1)CN(C(=O)c1cnc(nc1O)c1cccnc1)CC
• InChI: InChI=1S/C18H20N6O3/c1-3-6-15-21-14(23-27-15)11-24(4-2)18(26)13-10-20-16(22-17(13)25)12-7-5-8-19-9-12/h5,7-10H,3-4,6,11H2,1-2H3,(H,20,22,25)
• InChIKey: CVLLIAIKPQKILV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-hydroxy-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-ethyl-4-hydroxy-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-ethyl-4-hydroxy-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.736298
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.050694
• LogD (pH = 7.4): 3.058372
• Log P: 3.0586693
• 摩尔折射率: 110.2993 cm^3
• 极化性: 37.09421 Å^3
• 极化表面积: 118.13 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: 8
• 质子供体: 1
• Log P: 0.75
• LOG S: -2.53
• 极化表面积: 118.13 Å^2
• 可自由旋转的化学键: 7