3-[3-(furan-2-yl)-5-[2-(methylamino)pyrimidin-5-yl]-1H-1,2,4-triazol-1-yl]-1λ6-thiolane-1,1-dione

• ChemBase编号: 838007
• 分子式: C15H16N6O3S
• 平均质量: 360.39094
• 单一同位素质量: 360.1004594
• SMILES: n1c(n(nc1c1occc1)C1CS(=O)(=O)CC1)c1cnc(nc1)NC
• Canonical SMILES: CNc1ncc(cn1)c1nc(nn1C1CCS(=O)(=O)C1)c1ccco1
• InChI: InChI=1S/C15H16N6O3S/c1-16-15-17-7-10(8-18-15)14-19-13(12-3-2-5-24-12)20-21(14)11-4-6-25(22,23)9-11/h2-3,5,7-8,11H,4,6,9H2,1H3,(H,16,17,18)
• InChIKey: ZDPSBQGJSSSMCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(furan-2-yl)-5-[2-(methylamino)pyrimidin-5-yl]-1H-1,2,4-triazol-1-yl]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[3-(furan-2-yl)-5-[2-(methylamino)pyrimidin-5-yl]-1,2,4-triazol-1-yl]-1λ^6-thiolane-1,1-dione
• 别名: 5-[1-(1,1-dioxidotetrahydro-3-thienyl)-3-(2-furyl)-1H-1,2,4-triazol-5-yl]-N-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.080475
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.19127482
• LogD (pH = 7.4): 0.19149531
• Log P: 0.19149812
• 摩尔折射率: 124.3942 cm^3
• 极化性: 35.750324 Å^3
• 极化表面积: 115.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.3
• LOG S: -2.88
• 极化表面积: 115.8 Å^2
• 可自由旋转的化学键: 4