N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-6-oxopiperazine-2-carboxamide

• ChemBase编号: 718430
• 分子式: C12H18N4O2S
• 平均质量: 282.36192
• 单一同位素质量: 282.11504684
• SMILES: n1c(sc(c1C)C)CCNC(=O)C1NC(=O)CNC1
• Canonical SMILES: O=C1CNCC(N1)C(=O)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C12H18N4O2S/c1-7-8(2)19-11(15-7)3-4-14-12(18)9-5-13-6-10(17)16-9/h9,13H,3-6H2,1-2H3,(H,14,18)(H,16,17)
• InChIKey: NGZCVORNWBKUGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-6-oxopiperazine-2-carboxamide
• IUPAC传统名: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-6-oxopiperazine-2-carboxamide
• 别名: N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-6-oxopiperazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.864925
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.791004
• LogD (pH = 7.4): -0.928854
• Log P: -0.89233756
• 摩尔折射率: 71.5719 cm^3
• 极化性: 27.810463 Å^3
• 极化表面积: 83.12 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: 4
• 质子供体: 3
• Log P: -0.04
• LOG S: -2.54
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 4