6-({[2-(azocan-1-yl)pyridin-3-yl]methyl}amino)pyrazine-2-carboxamide

• ChemBase编号: 536332
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: c1(N2CCCCCCC2)c(CNc2nc(C(=O)N)cnc2)cccn1
• Canonical SMILES: NC(=O)c1cncc(n1)NCc1cccnc1N1CCCCCCC1
• InChI: InChI=1S/C18H24N6O/c19-17(25)15-12-20-13-16(23-15)22-11-14-7-6-8-21-18(14)24-9-4-2-1-3-5-10-24/h6-8,12-13H,1-5,9-11H2,(H2,19,25)(H,22,23)
• InChIKey: FFZKKGYKLIZDOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({[2-(azocan-1-yl)pyridin-3-yl]methyl}amino)pyrazine-2-carboxamide
• IUPAC传统名: 6-({[2-(azocan-1-yl)pyridin-3-yl]methyl}amino)pyrazine-2-carboxamide
• 别名: 6-{[(2-azocan-1-ylpyridin-3-yl)methyl]amino}pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.206945
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.09226
• LogD (pH = 7.4): 1.7660062
• Log P: 1.7904328
• 摩尔折射率: 99.4997 cm^3
• 极化性: 36.361256 Å^3
• 极化表面积: 97.03 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: 4
• 质子供体: 2
• Log P: 2.36
• LOG S: -3.7
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 5