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

• ChemBase编号: 380832
• 分子式: C11H18N4O2S
• 平均质量: 270.35122
• 单一同位素质量: 270.11504684
• SMILES: S1(=O)(=O)CCN(Cc2cnc(nc2)N(C)C)CC1
• Canonical SMILES: CN(c1ncc(cn1)CN1CCS(=O)(=O)CC1)C
• InChI: InChI=1S/C11H18N4O2S/c1-14(2)11-12-7-10(8-13-11)9-15-3-5-18(16,17)6-4-15/h7-8H,3-6,9H2,1-2H3
• InChIKey: MRLHAKVQDJZAOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(dimethylamino)pyrimidin-5-yl]methyl}-1λ^6-thiomorpholine-1,1-dione
• IUPAC传统名: 4-{[2-(dimethylamino)pyrimidin-5-yl]methyl}-1λ^6-thiomorpholine-1,1-dione
• 别名: 5-[(1,1-dioxidothiomorpholin-4-yl)methyl]-N,N-dimethylpyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.56204325
• LogD (pH = 7.4): -0.5616857
• Log P: -0.5616811
• 摩尔折射率: 71.2414 cm^3
• 极化性: 27.576075 Å^3
• 极化表面积: 66.4 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: 5
• 质子供体: 0
• Log P: -0.64
• LOG S: 0.38
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3