N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 747771
• 分子式: C15H18N6OS2
• 平均质量: 362.47302
• 单一同位素质量: 362.09835123
• SMILES: c12n(c(cc(n1)C(=O)NCc1nc(sc1)CSC)C(C)C)ncn2
• Canonical SMILES: CSCc1scc(n1)CNC(=O)c1cc(C(C)C)n2c(n1)ncn2
• InChI: InChI=1S/C15H18N6OS2/c1-9(2)12-4-11(20-15-17-8-18-21(12)15)14(22)16-5-10-6-24-13(19-10)7-23-3/h4,6,8-9H,5,7H2,1-3H3,(H,16,22)
• InChIKey: NDRKHMUAGABDIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: 7-isopropyl-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: 7-isopropyl-N-({2-[(methylthio)methyl]-1,3-thiazol-4-yl}methyl)[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.692314
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9611025
• LogD (pH = 7.4): 1.9611522
• Log P: 1.961153
• 摩尔折射率: 107.573 cm^3
• 极化性: 35.834 Å^3
• 极化表面积: 85.07 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: 1.33
• LOG S: -2.98
• 极化表面积: 85.07 Å^2
• 可自由旋转的化学键: 6