4-{[2-(naphthalen-1-yl)pyrimidin-5-yl]methyl}-1λ6-thiomorpholine-1,1-dione

• ChemBase编号: 566431
• 分子式: C19H19N3O2S
• 平均质量: 353.43806
• 单一同位素质量: 353.11979786
• SMILES: S1(=O)(=O)CCN(Cc2cnc(c3c4c(ccc3)cccc4)nc2)CC1
• Canonical SMILES: O=S1(=O)CCN(CC1)Cc1cnc(nc1)c1cccc2c1cccc2
• InChI: InChI=1S/C19H19N3O2S/c23-25(24)10-8-22(9-11-25)14-15-12-20-19(21-13-15)18-7-3-5-16-4-1-2-6-17(16)18/h1-7,12-13H,8-11,14H2
• InChIKey: FLFNHLVNWZTZMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(naphthalen-1-yl)pyrimidin-5-yl]methyl}-1λ^6-thiomorpholine-1,1-dione
• IUPAC传统名: 4-{[2-(naphthalen-1-yl)pyrimidin-5-yl]methyl}-1λ^6-thiomorpholine-1,1-dione
• 别名: 4-{[2-(1-naphthyl)pyrimidin-5-yl]methyl}thiomorpholine 1,1-dioxide

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0426545
• LogD (pH = 7.4): 2.0431604
• Log P: 2.0431669
• 摩尔折射率: 108.7281 cm^3
• 极化性: 40.519875 Å^3
• 极化表面积: 63.16 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 0
• Log P: 1.84
• LOG S: -2.34
• 极化表面积: 63.16 Å^2