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

• ChemBase编号: 450543
• 分子式: C16H20N4O2S
• 平均质量: 332.4206
• 单一同位素质量: 332.1306969
• SMILES: S1(=O)(=O)CC(N(Cc2cnc(nc2)c2ncccc2)CC)CC1
• Canonical SMILES: CCN(C1CCS(=O)(=O)C1)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C16H20N4O2S/c1-2-20(14-6-8-23(21,22)12-14)11-13-9-18-16(19-10-13)15-5-3-4-7-17-15/h3-5,7,9-10,14H,2,6,8,11-12H2,1H3
• InChIKey: BCLTZGYVQQHTAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.0059290733
• LogD (pH = 7.4): 0.658658
• Log P: 0.67919284
• 摩尔折射率: 99.4468 cm^3
• 极化性: 35.786255 Å^3
• 极化表面积: 76.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.48
• LOG S: -1.03
• 极化表面积: 76.05 Å^2
• 可自由旋转的化学键: 5