2-[2-({methyl[1-(pyridin-4-yl)ethyl]amino}methyl)-4-(pyrimidin-2-yl)phenoxy]acetic acid

• ChemBase编号: 458699
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c1(CN(C(c2ccncc2)C)C)cc(c2ncccn2)ccc1OCC(=O)O
• Canonical SMILES: OC(=O)COc1ccc(cc1CN(C(c1ccncc1)C)C)c1ncccn1
• InChI: InChI=1S/C21H22N4O3/c1-15(16-6-10-22-11-7-16)25(2)13-18-12-17(21-23-8-3-9-24-21)4-5-19(18)28-14-20(26)27/h3-12,15H,13-14H2,1-2H3,(H,26,27)
• InChIKey: YHOHXMQPJPFPAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9623463
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.36010826
• LogD (pH = 7.4): -0.48067588
• Log P: -0.36138016
• 摩尔折射率: 116.0984 cm^3
• 极化性: 41.259907 Å^3
• 极化表面积: 88.44 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: 1
• Log P: 2.17
• LOG S: -4.58
• 极化表面积: 88.44 Å^2
• 可自由旋转的化学键: 8