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

• ChemBase编号: 634854
• 分子式: C13H22N4O2S
• 平均质量: 298.40438
• 单一同位素质量: 298.14634696
• SMILES: S1(=O)(=O)CC(CNc2nc(nc(c2)CC)N(C)C)CC1
• Canonical SMILES: CCc1cc(NCC2CCS(=O)(=O)C2)nc(n1)N(C)C
• InChI: InChI=1S/C13H22N4O2S/c1-4-11-7-12(16-13(15-11)17(2)3)14-8-10-5-6-20(18,19)9-10/h7,10H,4-6,8-9H2,1-3H3,(H,14,15,16)
• InChIKey: AVHCFUNOXFAWPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[2-(dimethylamino)-6-ethylpyrimidin-4-yl]amino}methyl)-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-({[2-(dimethylamino)-6-ethylpyrimidin-4-yl]amino}methyl)-1λ^6-thiolane-1,1-dione
• 别名: N~4~-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-6-ethyl-N~2~,N~2~-dimethyl-2,4-pyrimidinediamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1059527
• LogD (pH = 7.4): 0.18870023
• Log P: 0.63333917
• 摩尔折射率: 82.7708 cm^3
• 极化性: 30.792011 Å^3
• 极化表面积: 75.19 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: 4
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.01
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5