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

• ChemBase编号: 355160
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1(cc(c2ncccc2)ccc1OCC(=O)O)CN(Cc1ncc[nH]1)C
• Canonical SMILES: CN(Cc1ncc[nH]1)Cc1cc(ccc1OCC(=O)O)c1ccccn1
• InChI: InChI=1S/C19H20N4O3/c1-23(12-18-21-8-9-22-18)11-15-10-14(16-4-2-3-7-20-16)5-6-17(15)26-13-19(24)25/h2-10H,11-13H2,1H3,(H,21,22)(H,24,25)
• InChIKey: AGDVQGFWLIGBPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.004296
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.1233257
• LogD (pH = 7.4): -0.74368703
• Log P: 0.067844704
• 摩尔折射率: 96.6502 cm^3
• 极化性: 38.69672 Å^3
• 极化表面积: 91.34 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: 6
• 质子供体: 2
• Log P: 1.14
• LOG S: -4.81
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 8