2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-(1,1-dioxo-1λ6-thiolan-3-yl)-N-ethylacetamide

• ChemBase编号: 648308
• 分子式: C14H22N4O3S
• 平均质量: 326.41448
• 单一同位素质量: 326.14126158
• SMILES: S1(=O)(=O)CC(N(C(=O)Cc2c(nc(nc2C)N)C)CC)CC1
• Canonical SMILES: CCN(C1CCS(=O)(=O)C1)C(=O)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C14H22N4O3S/c1-4-18(11-5-6-22(20,21)8-11)13(19)7-12-9(2)16-14(15)17-10(12)3/h11H,4-8H2,1-3H3,(H2,15,16,17)
• InChIKey: FOEMTVNPLAEGQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethylacetamide
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethylacetamide
• 别名: 2-(2-amino-4,6-dimethyl-5-pyrimidinyl)-N-(1,1-dioxidotetrahydro-3-thienyl)-N-ethylacetamide

理论计算性质

JChem

• Acid pKa: 16.97319
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5937717
• LogD (pH = 7.4): -1.4252626
• Log P: -1.4226148
• 摩尔折射率: 84.7745 cm^3
• 极化性: 32.666115 Å^3
• 极化表面积: 106.25 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: -1.13
• LOG S: -1.93
• 极化表面积: 106.25 Å^2
• 可自由旋转的化学键: 4