2-(2,3-dimethylphenyl)-2-[methyl(pyrazin-2-ylmethyl)amino]acetic acid

• ChemBase编号: 827742
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: c1(C(N(Cc2nccnc2)C)C(=O)O)c(c(ccc1)C)C
• Canonical SMILES: CN(C(c1cccc(c1C)C)C(=O)O)Cc1cnccn1
• InChI: InChI=1S/C16H19N3O2/c1-11-5-4-6-14(12(11)2)15(16(20)21)19(3)10-13-9-17-7-8-18-13/h4-9,15H,10H2,1-3H3,(H,20,21)
• InChIKey: HJIZKFRWXFFESX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.7358904
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.14480978
• LogD (pH = 7.4): -1.2317686
• Log P: -0.028203823
• 摩尔折射率: 80.2896 cm^3
• 极化性: 31.053366 Å^3
• 极化表面积: 66.32 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: 5
• 质子供体: 1
• Log P: 2.37
• LOG S: -5.38
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5