2-(2,6-dimethoxy-4-methylphenyl)-2-[methyl(pyrazin-2-ylmethyl)amino]acetic acid

• ChemBase编号: 380851
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: c1(C(N(Cc2nccnc2)C)C(=O)O)c(cc(cc1OC)C)OC
• Canonical SMILES: COc1cc(C)cc(c1C(N(Cc1cnccn1)C)C(=O)O)OC
• InChI: InChI=1S/C17H21N3O4/c1-11-7-13(23-3)15(14(8-11)24-4)16(17(21)22)20(2)10-12-9-18-5-6-19-12/h5-9,16H,10H2,1-4H3,(H,21,22)
• InChIKey: MHUIMVBJKZIOJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,6-dimethoxy-4-methylphenyl)-2-[methyl(pyrazin-2-ylmethyl)amino]acetic acid
• IUPAC传统名: (2,6-dimethoxy-4-methylphenyl)[methyl(pyrazin-2-ylmethyl)amino]acetic acid
• 别名: (2,6-dimethoxy-4-methylphenyl)[methyl(pyrazin-2-ylmethyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 2.3902168
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.9262732
• LogD (pH = 7.4): -2.2230215
• Log P: -0.011423591
• 摩尔折射率: 88.1748 cm^3
• 极化性: 34.35236 Å^3
• 极化表面积: 84.78 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: 7
• 质子供体: 1
• Log P: 1.62
• LOG S: -5.07
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 7