3-{3-methyl-5-[4-methyl-2-(pyridin-3-yl)pyrimidin-5-yl]-1H-1,2,4-triazol-1-yl}-1λ6-thiolane-1,1-dione

• ChemBase编号: 567710
• 分子式: C17H18N6O2S
• 平均质量: 370.42882
• 单一同位素质量: 370.12119485
• SMILES: c1(n(nc(n1)C)C1CS(=O)(=O)CC1)c1c(nc(nc1)c1cnccc1)C
• Canonical SMILES: Cc1nn(c(n1)c1cnc(nc1C)c1cccnc1)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C17H18N6O2S/c1-11-15(9-19-16(20-11)13-4-3-6-18-8-13)17-21-12(2)22-23(17)14-5-7-26(24,25)10-14/h3-4,6,8-9,14H,5,7,10H2,1-2H3
• InChIKey: VBSVBEIDPGIEHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-methyl-5-[4-methyl-2-(pyridin-3-yl)pyrimidin-5-yl]-1H-1,2,4-triazol-1-yl}-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-{3-methyl-5-[4-methyl-2-(pyridin-3-yl)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-methyl-1H-1,2,4-triazol-5-yl]-4-methyl-2-pyridin-3-ylpyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.47079074
• LogD (pH = 7.4): 0.47918013
• Log P: 0.47928837
• 摩尔折射率: 128.9225 cm^3
• 极化性: 38.47397 Å^3
• 极化表面积: 103.52 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: 7
• 质子供体: 0
• Log P: 0.2
• LOG S: -3.38
• 极化表面积: 103.52 Å^2
• 可自由旋转的化学键: 3