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

• ChemBase编号: 473631
• 分子式: C18H20N6O3
• 平均质量: 368.3898
• 单一同位素质量: 368.15968853
• SMILES: c1(c(nc(nc1)c1ccncc1)O)C(=O)N(CCc1nc(on1)C(C)C)C
• Canonical SMILES: CN(C(=O)c1cnc(nc1O)c1ccncc1)CCc1noc(n1)C(C)C
• InChI: InChI=1S/C18H20N6O3/c1-11(2)17-21-14(23-27-17)6-9-24(3)18(26)13-10-20-15(22-16(13)25)12-4-7-19-8-5-12/h4-5,7-8,10-11H,6,9H2,1-3H3,(H,20,22,25)
• InChIKey: NAJQVICHRQGBEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.776091
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.0144186
• LogD (pH = 7.4): 3.0158892
• Log P: 3.016088
• 摩尔折射率: 110.2236 cm^3
• 极化性: 37.093372 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: 0.02
• LOG S: -3.21
• 极化表面积: 118.13 Å^2
• 可自由旋转的化学键: 6