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

• ChemBase编号: 663672
• 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(Cc2c(Cl)cncc2)CC1
• Canonical SMILES: NC(=O)c1cncc(n1)N1CCN(CC1)Cc1ccncc1Cl
• InChI: InChI=1S/C15H17ClN6O/c16-12-7-18-2-1-11(12)10-21-3-5-22(6-4-21)14-9-19-8-13(20-14)15(17)23/h1-2,7-9H,3-6,10H2,(H2,17,23)
• InChIKey: ANAOKBOJTZFVBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[(3-chloropyridin-4-yl)methyl]piperazin-1-yl}pyrazine-2-carboxamide
• IUPAC传统名: 6-{4-[(3-chloropyridin-4-yl)methyl]piperazin-1-yl}pyrazine-2-carboxamide
• 别名: 6-{4-[(3-chloropyridin-4-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): -0.30950254
• LogD (pH = 7.4): 0.41063264
• Log P: 0.4348579
• 摩尔折射率: 88.5033 cm^3
• 极化性: 33.153233 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: 1.17
• LOG S: -2.63
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 4