3-({[2-(benzylamino)pyrimidin-5-yl]methyl}(ethyl)amino)-1λ6-thiolane-1,1-dione

• ChemBase编号: 669085
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: S1(=O)(=O)CC(N(Cc2cnc(nc2)NCc2ccccc2)CC)CC1
• Canonical SMILES: CCN(C1CCS(=O)(=O)C1)Cc1cnc(nc1)NCc1ccccc1
• InChI: InChI=1S/C18H24N4O2S/c1-2-22(17-8-9-25(23,24)14-17)13-16-11-20-18(21-12-16)19-10-15-6-4-3-5-7-15/h3-7,11-12,17H,2,8-10,13-14H2,1H3,(H,19,20,21)
• InChIKey: RPKYAKWBILZCOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[2-(benzylamino)pyrimidin-5-yl]methyl}(ethyl)amino)-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-({[2-(benzylamino)pyrimidin-5-yl]methyl}(ethyl)amino)-1λ^6-thiolane-1,1-dione
• 别名: N-benzyl-5-{[(1,1-dioxidotetrahydro-3-thienyl)(ethyl)amino]methyl}-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 14.624547
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.19445446
• LogD (pH = 7.4): 0.97519165
• Log P: 1.0040611
• 摩尔折射率: 101.317 cm^3
• 极化性: 38.972084 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.24
• LOG S: -1.88
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 7