4-hydroxy-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 595548
• 分子式: C14H16N8O2S
• 平均质量: 360.39424
• 单一同位素质量: 360.11169279
• SMILES: c1(c(snn1)CNC(=O)c1c(nc(nc1)Cn1ncnc1)O)C(C)C
• Canonical SMILES: O=C(c1cnc(nc1O)Cn1cncn1)NCc1snnc1C(C)C
• InChI: InChI=1S/C14H16N8O2S/c1-8(2)12-10(25-21-20-12)4-17-13(23)9-3-16-11(19-14(9)24)5-22-7-15-6-18-22/h3,6-8H,4-5H2,1-2H3,(H,17,23)(H,16,19,24)
• InChIKey: LBOAZWMVXSAHBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-2-(1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.76696
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 1.4417702
• LogD (pH = 7.4): 1.4418029
• Log P: 1.4419864
• 摩尔折射率: 103.6802 cm^3
• 极化性: 33.28201 Å^3
• 极化表面积: 131.6 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: 0.48
• LOG S: -2.24
• 极化表面积: 131.6 Å^2
• 可自由旋转的化学键: 6