3-({[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]amino}methyl)-1λ6-thiolane-1,1-dione

• ChemBase编号: 357076
• 分子式: C15H18N4O2S
• 平均质量: 318.39402
• 单一同位素质量: 318.11504684
• SMILES: S1(=O)(=O)CC(CNc2nc(nc(c2)C)c2cnccc2)CC1
• Canonical SMILES: Cc1cc(NCC2CCS(=O)(=O)C2)nc(n1)c1cccnc1
• InChI: InChI=1S/C15H18N4O2S/c1-11-7-14(17-8-12-4-6-22(20,21)10-12)19-15(18-11)13-3-2-5-16-9-13/h2-3,5,7,9,12H,4,6,8,10H2,1H3,(H,17,18,19)
• InChIKey: WROOXYQOAISHGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]amino}methyl)-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-({[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]amino}methyl)-1λ^6-thiolane-1,1-dione
• 别名: N-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-6-methyl-2-pyridin-3-ylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.022775412
• LogD (pH = 7.4): 0.5069793
• Log P: 0.52044874
• 摩尔折射率: 97.0235 cm^3
• 极化性: 33.480118 Å^3
• 极化表面积: 84.84 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: 5
• 质子供体: 1
• Log P: 0.05
• LOG S: -1.56
• 极化表面积: 84.84 Å^2
• 可自由旋转的化学键: 4