2-(2,6-dimethoxypyridin-3-yl)-2-[methyl(pyrazin-2-ylmethyl)amino]acetic acid

• ChemBase编号: 610478
• 分子式: C15H18N4O4
• 平均质量: 318.32782
• 单一同位素质量: 318.13280508
• SMILES: c1(c(nc(cc1)OC)OC)C(N(Cc1nccnc1)C)C(=O)O
• Canonical SMILES: CN(C(c1ccc(nc1OC)OC)C(=O)O)Cc1cnccn1
• InChI: InChI=1S/C15H18N4O4/c1-19(9-10-8-16-6-7-17-10)13(15(20)21)11-4-5-12(22-2)18-14(11)23-3/h4-8,13H,9H2,1-3H3,(H,20,21)
• InChIKey: PIPQUFSIKKWEOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,6-dimethoxypyridin-3-yl)-2-[methyl(pyrazin-2-ylmethyl)amino]acetic acid
• IUPAC传统名: (2,6-dimethoxypyridin-3-yl)[methyl(pyrazin-2-ylmethyl)amino]acetic acid
• 别名: (2,6-dimethoxypyridin-3-yl)[methyl(pyrazin-2-ylmethyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 2.080041
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -1.7768486
• LogD (pH = 7.4): -2.8303916
• Log P: -0.83555126
• 摩尔折射率: 81.6037 cm^3
• 极化性: 31.735685 Å^3
• 极化表面积: 97.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.04
• LOG S: -4.48
• 极化表面积: 97.67 Å^2
• 可自由旋转的化学键: 7