5-{1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-1H-1,2,3-triazol-4-yl}-2-(furan-2-yl)pyrimidine

• ChemBase编号: 712089
• 分子式: C17H16N6OS
• 平均质量: 352.41354
• 单一同位素质量: 352.11063016
• SMILES: c1(sc(nc1CC)C)Cn1nnc(c1)c1cnc(nc1)c1occc1
• Canonical SMILES: CCc1nc(sc1Cn1nnc(c1)c1cnc(nc1)c1ccco1)C
• InChI: InChI=1S/C17H16N6OS/c1-3-13-16(25-11(2)20-13)10-23-9-14(21-22-23)12-7-18-17(19-8-12)15-5-4-6-24-15/h4-9H,3,10H2,1-2H3
• InChIKey: NLZQMJVPDYLSAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-1H-1,2,3-triazol-4-yl}-2-(furan-2-yl)pyrimidine
• IUPAC传统名: 5-{1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-1,2,3-triazol-4-yl}-2-(furan-2-yl)pyrimidine
• 别名: 5-{1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-1H-1,2,3-triazol-4-yl}-2-(2-furyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8751044
• LogD (pH = 7.4): 2.878366
• Log P: 2.878408
• 摩尔折射率: 115.8131 cm^3
• 极化性: 37.08091 Å^3
• 极化表面积: 82.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.91
• LOG S: -3.4
• 极化表面积: 82.52 Å^2
• 可自由旋转的化学键: 5