2-(dimethylamino)-N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ6-thiolan-3-yl]-N,4-dimethylpyrimidine-5-carboxamide

• ChemBase编号: 601733
• 分子式: C13H20N4O4S
• 平均质量: 328.3873
• 单一同位素质量: 328.12052614
• SMILES: S1(=O)(=O)C[C@@H](N(C(=O)c2c(nc(nc2)N(C)C)C)C)[C@@H](C1)O
• Canonical SMILES: O[C@@H]1CS(=O)(=O)C[C@H]1N(C(=O)c1cnc(nc1C)N(C)C)C
• InChI: InChI=1S/C13H20N4O4S/c1-8-9(5-14-13(15-8)16(2)3)12(19)17(4)10-6-22(20,21)7-11(10)18/h5,10-11,18H,6-7H2,1-4H3/t10-,11-/m1/s1
• InChIKey: OUXLIZMZJAKRAM-GHMZBOCLSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]-N,4-dimethylpyrimidine-5-carboxamide
• IUPAC传统名: 2-(dimethylamino)-N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]-N,4-dimethylpyrimidine-5-carboxamide
• 别名: 2-(dimethylamino)-N-[(3S*,4S*)-4-hydroxy-1,1-dioxidotetrahydro-3-thienyl]-N,4-dimethylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.695166
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.6452513
• LogD (pH = 7.4): -1.6442956
• Log P: -1.6442832
• 摩尔折射率: 81.7947 cm^3
• 极化性: 31.386385 Å^3
• 极化表面积: 103.7 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: 6
• 质子供体: 1
• Log P: -1.41
• LOG S: -1.7
• 极化表面积: 103.7 Å^2
• 可自由旋转的化学键: 3