2-(2-methoxyphenyl)-2-[methyl(pyrazin-2-ylmethyl)amino]acetic acid

• ChemBase编号: 827273
• 分子式: C15H17N3O3
• 平均质量: 287.31378
• 单一同位素质量: 287.12699142
• SMILES: N(C(c1c(OC)cccc1)C(=O)O)(Cc1nccnc1)C
• Canonical SMILES: COc1ccccc1C(N(Cc1cnccn1)C)C(=O)O
• InChI: InChI=1S/C15H17N3O3/c1-18(10-11-9-16-7-8-17-11)14(15(19)20)12-5-3-4-6-13(12)21-2/h3-9,14H,10H2,1-2H3,(H,19,20)
• InChIKey: LJJOOQAUDPKGBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyphenyl)-2-[methyl(pyrazin-2-ylmethyl)amino]acetic acid
• IUPAC传统名: (2-methoxyphenyl)[methyl(pyrazin-2-ylmethyl)amino]acetic acid
• 别名: (2-methoxyphenyl)[methyl(pyrazin-2-ylmethyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 2.3869622
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3365337
• LogD (pH = 7.4): -2.5684116
• Log P: -0.82962877
• 摩尔折射率: 76.6704 cm^3
• 极化性: 30.055916 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.37
• LOG S: -4.54
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 6