4-hydroxy-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-(thiophen-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 491353
• 分子式: C14H13N5O2S2
• 平均质量: 347.41532
• 单一同位素质量: 347.05106668
• SMILES: c1(C(=O)N(Cc2c(nns2)C)C)c(nc(nc1)c1sccc1)O
• Canonical SMILES: CN(C(=O)c1cnc(nc1O)c1cccs1)Cc1snnc1C
• InChI: InChI=1S/C14H13N5O2S2/c1-8-11(23-18-17-8)7-19(2)14(21)9-6-15-12(16-13(9)20)10-4-3-5-22-10/h3-6H,7H2,1-2H3,(H,15,16,20)
• InChIKey: NPDNJGZTCWXLQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-(thiophen-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-(thiophen-2-yl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-(2-thienyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.666114
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7038417
• LogD (pH = 7.4): 2.7036169
• Log P: 2.7038457
• 摩尔折射率: 99.4757 cm^3
• 极化性: 33.016884 Å^3
• 极化表面积: 92.1 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.54
• 极化表面积: 92.1 Å^2
• 可自由旋转的化学键: 4