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

• ChemBase编号: 720003
• 分子式: C18H16N6OS
• 平均质量: 364.42424
• 单一同位素质量: 364.11063016
• SMILES: c1(n(nc(n1)C)c1cc(ncc1)C)c1oc(cc1)CSc1ncccn1
• Canonical SMILES: Cc1nccc(c1)n1nc(nc1c1ccc(o1)CSc1ncccn1)C
• InChI: InChI=1S/C18H16N6OS/c1-12-10-14(6-9-19-12)24-17(22-13(2)23-24)16-5-4-15(25-16)11-26-18-20-7-3-8-21-18/h3-10H,11H2,1-2H3
• InChIKey: JEYFUCZDHDIQAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0846981
• LogD (pH = 7.4): 1.9468389
• Log P: 2.5624483
• 摩尔折射率: 112.2078 cm^3
• 极化性: 39.019936 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: 2.88
• LOG S: -4.31
• 极化表面积: 82.52 Å^2
• 可自由旋转的化学键: 5