4-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-1λ6-thiomorpholine-1,1-dione

• ChemBase编号: 602084
• 分子式: C12H18N4O3S
• 平均质量: 298.36132
• 单一同位素质量: 298.10996146
• SMILES: S1(=O)(=O)CCN(C(=O)c2c(nc(nc2)N(C)C)C)CC1
• Canonical SMILES: O=C(c1cnc(nc1C)N(C)C)N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C12H18N4O3S/c1-9-10(8-13-12(14-9)15(2)3)11(17)16-4-6-20(18,19)7-5-16/h8H,4-7H2,1-3H3
• InChIKey: NAKCATCTPBHIQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-1λ^6-thiomorpholine-1,1-dione
• IUPAC传统名: 4-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-1λ^6-thiomorpholine-1,1-dione
• 别名: 5-[(1,1-dioxido-4-thiomorpholinyl)carbonyl]-N,N,4-trimethyl-2-pyrimidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.0746843
• LogD (pH = 7.4): -1.0737275
• Log P: -1.0737152
• 摩尔折射率: 76.162 cm^3
• 极化性: 28.885023 Å^3
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.09
• LOG S: -1.75
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 2