(5S)-5-{3-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-3-oxopropyl}imidazolidine-2,4-dione

• ChemBase编号: 837326
• 分子式: C16H22N6O3
• 平均质量: 346.38428
• 单一同位素质量: 346.17533859
• SMILES: N1C(=O)N[C@H](C1=O)CCC(=O)N1CCN(c2nc(cnc2C)C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1nc(C)cnc1C)CC[C@@H]1NC(=O)NC1=O
• InChI: InChI=1S/C16H22N6O3/c1-10-9-17-11(2)14(18-10)22-7-5-21(6-8-22)13(23)4-3-12-15(24)20-16(25)19-12/h9,12H,3-8H2,1-2H3,(H2,19,20,24,25)/t12-/m0/s1
• InChIKey: IAPUBBKRTKUCHW-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (5S)-5-{3-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-3-oxopropyl}imidazolidine-2,4-dione
• IUPAC传统名: (5S)-5-{3-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-3-oxopropyl}imidazolidine-2,4-dione
• 别名: (5S)-5-{3-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-3-oxopropyl}imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.635643
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4347006
• LogD (pH = 7.4): -1.4366
• Log P: -1.4341046
• 摩尔折射率: 89.6773 cm^3
• 极化性: 33.906452 Å^3
• 极化表面积: 107.53 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: 2
• Log P: -1.0
• LOG S: -2.18
• 极化表面积: 107.53 Å^2
• 可自由旋转的化学键: 4