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

• ChemBase编号: 686517
• 分子式: C14H13N7O2S
• 平均质量: 343.36372
• 单一同位素质量: 343.08514369
• SMILES: s1c(nnc1N)C(NC(=O)c1c(nc(nc1)c1cnccc1)O)C
• Canonical SMILES: Nc1nnc(s1)C(NC(=O)c1cnc(nc1O)c1cccnc1)C
• InChI: InChI=1S/C14H13N7O2S/c1-7(13-20-21-14(15)24-13)18-11(22)9-6-17-10(19-12(9)23)8-3-2-4-16-5-8/h2-7H,1H3,(H2,15,21)(H,18,22)(H,17,19,23)
• InChIKey: PKLBQGFNUFIXAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 139.8 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 7
• 质子供体: 3
• Log P: 0.33
• LOG S: -3.3

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.739337
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 1.0193217
• LogD (pH = 7.4): 1.0270092
• Log P: 1.0273049
• 摩尔折射率: 100.1844 cm^3
• 极化性: 32.80105 Å^3
• 极化表面积: 139.8 Å^2