2-(2-{[methyl(oxan-4-yl)amino]methyl}-4-(pyrimidin-2-yl)phenoxy)acetic acid

• ChemBase编号: 845270
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c1(CN(C2CCOCC2)C)cc(c2ncccn2)ccc1OCC(=O)O
• Canonical SMILES: CN(C1CCOCC1)Cc1cc(ccc1OCC(=O)O)c1ncccn1
• InChI: InChI=1S/C19H23N3O4/c1-22(16-5-9-25-10-6-16)12-15-11-14(19-20-7-2-8-21-19)3-4-17(15)26-13-18(23)24/h2-4,7-8,11,16H,5-6,9-10,12-13H2,1H3,(H,23,24)
• InChIKey: JETYHTRUUYWAQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[methyl(oxan-4-yl)amino]methyl}-4-(pyrimidin-2-yl)phenoxy)acetic acid
• IUPAC传统名: 2-{[methyl(oxan-4-yl)amino]methyl}-4-(pyrimidin-2-yl)phenoxyacetic acid
• 别名: (2-{[methyl(tetrahydro-2H-pyran-4-yl)amino]methyl}-4-pyrimidin-2-ylphenoxy)acetic acid

理论计算性质

JChem

• Acid pKa: 3.229821
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.358628
• LogD (pH = 7.4): -1.3698494
• Log P: -1.3577055
• 摩尔折射率: 107.6994 cm^3
• 极化性: 38.065598 Å^3
• 极化表面积: 84.78 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: 7
• 质子供体: 1
• Log P: 1.61
• LOG S: -5.25
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 7