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

• ChemBase编号: 671029
• 分子式: C15H14N6O3S
• 平均质量: 358.37506
• 单一同位素质量: 358.08480934
• SMILES: n1c(c(C(=O)NCc2nc(no2)CSC)cnc1c1ccncc1)O
• Canonical SMILES: CSCc1noc(n1)CNC(=O)c1cnc(nc1O)c1ccncc1
• InChI: InChI=1S/C15H14N6O3S/c1-25-8-11-19-12(24-21-11)7-18-14(22)10-6-17-13(20-15(10)23)9-2-4-16-5-3-9/h2-6H,7-8H2,1H3,(H,18,22)(H,17,20,23)
• InChIKey: APNRKVUWTQEITQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.760235
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.9541392
• LogD (pH = 7.4): 1.9556092
• Log P: 1.9558141
• 摩尔折射率: 103.9063 cm^3
• 极化性: 34.74329 Å^3
• 极化表面积: 126.92 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: 2
• Log P: 0.38
• LOG S: -2.14
• 极化表面积: 126.92 Å^2
• 可自由旋转的化学键: 6