2-(2-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}-4-(pyrazin-2-yl)phenoxy)acetic acid

• ChemBase编号: 754665
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: c1(cc(c2nccnc2)ccc1OCC(=O)O)CN(Cc1ncc[nH]1)C
• Canonical SMILES: CN(Cc1ncc[nH]1)Cc1cc(ccc1OCC(=O)O)c1cnccn1
• InChI: InChI=1S/C18H19N5O3/c1-23(11-17-21-6-7-22-17)10-14-8-13(15-9-19-4-5-20-15)2-3-16(14)26-12-18(24)25/h2-9H,10-12H2,1H3,(H,21,22)(H,24,25)
• InChIKey: SKBAJIXXEHRDQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}-4-(pyrazin-2-yl)phenoxy)acetic acid
• IUPAC传统名: 2-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}-4-(pyrazin-2-yl)phenoxyacetic acid
• 别名: (2-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}-4-pyrazin-2-ylphenoxy)acetic acid

理论计算性质

JChem

• Acid pKa: 2.9364119
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.0541375
• LogD (pH = 7.4): -1.9657738
• Log P: -1.03092
• 摩尔折射率: 94.4933 cm^3
• 极化性: 37.80847 Å^3
• 极化表面积: 104.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.33
• LOG S: -5.44
• 极化表面积: 104.23 Å^2
• 可自由旋转的化学键: 8