3-{[(4,6-dimethylpyrimidin-2-yl)methyl](ethyl)amino}-1λ6-thiolane-1,1-dione

• ChemBase编号: 322039
• 分子式: C13H21N3O2S
• 平均质量: 283.38974
• 单一同位素质量: 283.13544793
• SMILES: S1(=O)(=O)CC(N(Cc2nc(cc(n2)C)C)CC)CC1
• Canonical SMILES: CCN(C1CCS(=O)(=O)C1)Cc1nc(C)cc(n1)C
• InChI: InChI=1S/C13H21N3O2S/c1-4-16(12-5-6-19(17,18)9-12)8-13-14-10(2)7-11(3)15-13/h7,12H,4-6,8-9H2,1-3H3
• InChIKey: AJOICIABKQJHHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(4,6-dimethylpyrimidin-2-yl)methyl](ethyl)amino}-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-{[(4,6-dimethylpyrimidin-2-yl)methyl](ethyl)amino}-1λ^6-thiolane-1,1-dione
• 别名: N-[(4,6-dimethyl-2-pyrimidinyl)methyl]-N-ethyltetrahydro-3-thiophenamine 1,1-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.0037499021
• LogD (pH = 7.4): 0.041837774
• Log P: 0.042345624
• 摩尔折射率: 75.2583 cm^3
• 极化性: 29.941677 Å^3
• 极化表面积: 63.16 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: 0
• Log P: 0.49
• LOG S: -0.68
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 4