N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-4-propylpyrimidine-5-carboxamide

• ChemBase编号: 616790
• 分子式: C14H19N5OS
• 平均质量: 305.39856
• 单一同位素质量: 305.13103125
• SMILES: c1(c(snn1)CNC(=O)c1c(ncnc1)CCC)C(C)C
• Canonical SMILES: CCCc1ncncc1C(=O)NCc1snnc1C(C)C
• InChI: InChI=1S/C14H19N5OS/c1-4-5-11-10(6-15-8-17-11)14(20)16-7-12-13(9(2)3)18-19-21-12/h6,8-9H,4-5,7H2,1-3H3,(H,16,20)
• InChIKey: FQFAWIQDUKRQQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.907973
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2210517
• LogD (pH = 7.4): 2.2210674
• Log P: 2.2210689
• 摩尔折射率: 83.0044 cm^3
• 极化性: 30.683493 Å^3
• 极化表面积: 80.66 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: 5
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.45
• 极化表面积: 80.66 Å^2
• 可自由旋转的化学键: 6