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

• ChemBase编号: 695560
• 分子式: C16H20N6O2
• 平均质量: 328.369
• 单一同位素质量: 328.16477391
• SMILES: n1c(C(=O)N)cncc1N1CCN(Cc2c(nccc2)OC)CC1
• Canonical SMILES: COc1ncccc1CN1CCN(CC1)c1cncc(n1)C(=O)N
• InChI: InChI=1S/C16H20N6O2/c1-24-16-12(3-2-4-19-16)11-21-5-7-22(8-6-21)14-10-18-9-13(20-14)15(17)23/h2-4,9-10H,5-8,11H2,1H3,(H2,17,23)
• InChIKey: IPMGYMCESGBKED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.194846
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.7171827
• LogD (pH = 7.4): 0.22256644
• Log P: 0.2675995
• 摩尔折射率: 90.4752 cm^3
• 极化性: 33.769283 Å^3
• 极化表面积: 97.47 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: 6
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.39
• 极化表面积: 97.47 Å^2
• 可自由旋转的化学键: 5