6-{4-[(6-chloropyridin-3-yl)methyl]piperazin-1-yl}pyrazine-2-carboxamide

• ChemBase编号: 783348
• 分子式: C15H17ClN6O
• 平均质量: 332.78808
• 单一同位素质量: 332.11523687
• SMILES: n1c(C(=O)N)cncc1N1CCN(Cc2cnc(Cl)cc2)CC1
• Canonical SMILES: Clc1ccc(cn1)CN1CCN(CC1)c1cncc(n1)C(=O)N
• InChI: InChI=1S/C15H17ClN6O/c16-13-2-1-11(7-19-13)10-21-3-5-22(6-4-21)14-9-18-8-12(20-14)15(17)23/h1-2,7-9H,3-6,10H2,(H2,17,23)
• InChIKey: MDFFJQVCWJTJBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[(6-chloropyridin-3-yl)methyl]piperazin-1-yl}pyrazine-2-carboxamide
• IUPAC传统名: 6-{4-[(6-chloropyridin-3-yl)methyl]piperazin-1-yl}pyrazine-2-carboxamide
• 别名: 6-{4-[(6-chloropyridin-3-yl)methyl]piperazin-1-yl}pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.194846
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.03621557
• LogD (pH = 7.4): 0.63413274
• Log P: 0.6550351
• 摩尔折射率: 89.5646 cm^3
• 极化性: 33.19516 Å^3
• 极化表面积: 88.24 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: 1
• Log P: 1.0
• LOG S: -2.48
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 4