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

• ChemBase编号: 473589
• 分子式: C17H29N5O3S
• 平均质量: 383.50886
• 单一同位素质量: 383.19911081
• SMILES: S1(=O)(=O)C[C@H]([C@@H](C1)O)NC1CCN(c2nc(nc(c2)CC)N(C)C)CC1
• Canonical SMILES: CCc1cc(nc(n1)N(C)C)N1CCC(CC1)N[C@@H]1CS(=O)(=O)C[C@H]1O
• InChI: InChI=1S/C17H29N5O3S/c1-4-12-9-16(20-17(19-12)21(2)3)22-7-5-13(6-8-22)18-14-10-26(24,25)11-15(14)23/h9,13-15,18,23H,4-8,10-11H2,1-3H3/t14-,15-/m1/s1
• InChIKey: ZJKBMLNSLUDREG-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-3-({1-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]piperidin-4-yl}amino)-4-hydroxy-1λ^6-thiolane-1,1-dione
• IUPAC传统名: (3S,4S)-3-({1-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]piperidin-4-yl}amino)-4-hydroxy-1λ^6-thiolane-1,1-dione
• 别名: (3S*,4S*)-4-({1-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]piperidin-4-yl}amino)tetrahydrothiophene-3-ol 1,1-dioxide

理论计算性质

JChem

• Acid pKa: 13.720356
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -4.2100134
• LogD (pH = 7.4): -1.1668588
• Log P: 0.10451987
• 摩尔折射率: 102.4483 cm^3
• 极化性: 39.59001 Å^3
• 极化表面积: 98.66 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: 6
• 质子供体: 2
• Log P: 0.55
• LOG S: -1.46
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 5