N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)pyrazine-2-carboxamide

• ChemBase编号: 481116
• 分子式: C20H21N7O
• 平均质量: 375.42704
• 单一同位素质量: 375.18075833
• SMILES: c1(N2CCN(c3ncccc3)CC2)c(CNC(=O)c2nccnc2)cccn1
• Canonical SMILES: O=C(c1nccnc1)NCc1cccnc1N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C20H21N7O/c28-20(17-15-21-8-9-22-17)25-14-16-4-3-7-24-19(16)27-12-10-26(11-13-27)18-5-1-2-6-23-18/h1-9,15H,10-14H2,(H,25,28)
• InChIKey: UTYBVECCGGJGML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)pyrazine-2-carboxamide
• IUPAC传统名: N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)pyrazine-2-carboxamide
• 别名: N-({2-[4-(2-pyridinyl)-1-piperazinyl]-3-pyridinyl}methyl)-2-pyrazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.447874
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.22436054
• LogD (pH = 7.4): 1.2574422
• Log P: 1.3223946
• 摩尔折射率: 107.2503 cm^3
• 极化性: 39.533703 Å^3
• 极化表面积: 87.14 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: 5
• 质子供体: 1
• Log P: 1.25
• LOG S: -4.96
• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 5