5-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl]-2-(methylsulfanyl)pyrimidine

• ChemBase编号: 453775
• 分子式: C15H13N5O2S
• 平均质量: 327.36102
• 单一同位素质量: 327.07899568
• SMILES: n1(c(ncn1)c1cnc(nc1)SC)c1cc2c(OCCO2)cc1
• Canonical SMILES: CSc1ncc(cn1)c1ncnn1c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C15H13N5O2S/c1-23-15-16-7-10(8-17-15)14-18-9-19-20(14)11-2-3-12-13(6-11)22-5-4-21-12/h2-3,6-9H,4-5H2,1H3
• InChIKey: IVYVQTUNTBLEBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl]-2-(methylsulfanyl)pyrimidine
• IUPAC传统名: 5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]-2-(methylsulfanyl)pyrimidine
• 别名: 5-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl]-2-(methylthio)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.2939188
• LogD (pH = 7.4): 2.29394
• Log P: 2.2939403
• 摩尔折射率: 99.022 cm^3
• 极化性: 34.23909 Å^3
• 极化表面积: 74.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.77
• LOG S: -3.95
• 极化表面积: 74.95 Å^2
• 可自由旋转的化学键: 3