2-(6-methoxypyridin-3-yl)-2-[4-(pyrazin-2-yl)piperazin-1-yl]acetic acid

• ChemBase编号: 655538
• 分子式: C16H19N5O3
• 平均质量: 329.35376
• 单一同位素质量: 329.14878949
• SMILES: N1(c2nccnc2)CCN(C(C(=O)O)c2cnc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cn1)C(N1CCN(CC1)c1cnccn1)C(=O)O
• InChI: InChI=1S/C16H19N5O3/c1-24-14-3-2-12(10-19-14)15(16(22)23)21-8-6-20(7-9-21)13-11-17-4-5-18-13/h2-5,10-11,15H,6-9H2,1H3,(H,22,23)
• InChIKey: FLVJYPFVJBCMIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-methoxypyridin-3-yl)-2-[4-(pyrazin-2-yl)piperazin-1-yl]acetic acid
• IUPAC传统名: (6-methoxypyridin-3-yl)[4-(pyrazin-2-yl)piperazin-1-yl]acetic acid
• 别名: (6-methoxypyridin-3-yl)(4-pyrazin-2-ylpiperazin-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 2.3651578
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -1.7068645
• LogD (pH = 7.4): -2.686144
• Log P: -1.4871228
• 摩尔折射率: 87.5987 cm^3
• 极化性: 33.295094 Å^3
• 极化表面积: 91.68 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: 7
• 质子供体: 1
• Log P: 0.98
• LOG S: -4.51
• 极化表面积: 91.68 Å^2
• 可自由旋转的化学键: 5