2-(2-{[methyl(pyrazin-2-ylmethyl)amino]methyl}phenoxy)acetic acid

• ChemBase编号: 377057
• 分子式: C15H17N3O3
• 平均质量: 287.31378
• 单一同位素质量: 287.12699142
• SMILES: c1(CN(Cc2nccnc2)C)c(OCC(=O)O)cccc1
• Canonical SMILES: CN(Cc1ccccc1OCC(=O)O)Cc1cnccn1
• InChI: InChI=1S/C15H17N3O3/c1-18(10-13-8-16-6-7-17-13)9-12-4-2-3-5-14(12)21-11-15(19)20/h2-8H,9-11H2,1H3,(H,19,20)
• InChIKey: KLICISXSOSHYGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1687937
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9928868
• LogD (pH = 7.4): -2.767226
• Log P: -1.9370314
• 摩尔折射率: 76.9251 cm^3
• 极化性: 30.057064 Å^3
• 极化表面积: 75.55 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: 6
• 质子供体: 1
• Log P: 0.47
• LOG S: -3.77
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 7