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

• ChemBase编号: 461226
• 分子式: C18H20N6O4
• 平均质量: 384.3892
• 单一同位素质量: 384.15460315
• SMILES: c1(N2CCN(CC(=O)NCc3oc(C(=O)OC)cc3)CC2)c(C#N)nccn1
• Canonical SMILES: COC(=O)c1ccc(o1)CNC(=O)CN1CCN(CC1)c1nccnc1C#N
• InChI: InChI=1S/C18H20N6O4/c1-27-18(26)15-3-2-13(28-15)11-22-16(25)12-23-6-8-24(9-7-23)17-14(10-19)20-4-5-21-17/h2-5H,6-9,11-12H2,1H3,(H,22,25)
• InChIKey: WDBMIMVFINHHKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.742317
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.23701443
• LogD (pH = 7.4): -0.07023674
• Log P: -0.06761695
• 摩尔折射率: 99.5958 cm^3
• 极化性: 37.415276 Å^3
• 极化表面积: 124.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: -0.18
• LOG S: -3.42
• 极化表面积: 124.59 Å^2
• 可自由旋转的化学键: 7