methyl 2-{2-[4-(3-cyanopyrazin-2-yl)piperazin-1-yl]acetamido}-4-methyl-1,3-thiazole-5-carboxylate

• ChemBase编号: 489087
• 分子式: C17H19N7O3S
• 平均质量: 401.44286
• 单一同位素质量: 401.1270085
• SMILES: c1(sc(nc1C)NC(=O)CN1CCN(c2c(C#N)nccn2)CC1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc(nc1C)NC(=O)CN1CCN(CC1)c1nccnc1C#N
• InChI: InChI=1S/C17H19N7O3S/c1-11-14(16(26)27-2)28-17(21-11)22-13(25)10-23-5-7-24(8-6-23)15-12(9-18)19-3-4-20-15/h3-4H,5-8,10H2,1-2H3,(H,21,22,25)
• InChIKey: OQNKDDPSUAZSAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{2-[4-(3-cyanopyrazin-2-yl)piperazin-1-yl]acetamido}-4-methyl-1,3-thiazole-5-carboxylate
• IUPAC传统名: methyl 2-{2-[4-(3-cyanopyrazin-2-yl)piperazin-1-yl]acetamido}-4-methyl-1,3-thiazole-5-carboxylate
• 别名: methyl 2-({[4-(3-cyanopyrazin-2-yl)piperazin-1-yl]acetyl}amino)-4-methyl-1,3-thiazole-5-carboxylate

理论计算性质

JChem

• Acid pKa: 10.461402
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.8062531
• LogD (pH = 7.4): 0.851116
• Log P: 0.85208297
• 摩尔折射率: 103.3305 cm^3
• 极化性: 38.301105 Å^3
• 极化表面积: 124.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.48
• LOG S: -2.81
• 极化表面积: 124.34 Å^2
• 可自由旋转的化学键: 6