2-[2-({methyl[1-(pyrimidin-4-yl)ethyl]amino}methyl)-4-(pyridin-3-yl)phenoxy]acetic acid

• ChemBase编号: 820846
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c1(CN(C(c2ncncc2)C)C)cc(ccc1OCC(=O)O)c1cnccc1
• Canonical SMILES: OC(=O)COc1ccc(cc1CN(C(c1ccncn1)C)C)c1cccnc1
• InChI: InChI=1S/C21H22N4O3/c1-15(19-7-9-23-14-24-19)25(2)12-18-10-16(17-4-3-8-22-11-17)5-6-20(18)28-13-21(26)27/h3-11,14-15H,12-13H2,1-2H3,(H,26,27)
• InChIKey: SQEWQROUONUGLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({methyl[1-(pyrimidin-4-yl)ethyl]amino}methyl)-4-(pyridin-3-yl)phenoxy]acetic acid
• IUPAC传统名: 2-({methyl[1-(pyrimidin-4-yl)ethyl]amino}methyl)-4-(pyridin-3-yl)phenoxyacetic acid
• 别名: (2-{[methyl(1-pyrimidin-4-ylethyl)amino]methyl}-4-pyridin-3-ylphenoxy)acetic acid

理论计算性质

JChem

• Acid pKa: 3.249038
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.4470389
• LogD (pH = 7.4): -1.0646027
• Log P: -0.47268513
• 摩尔折射率: 105.3764 cm^3
• 极化性: 41.93334 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: 1.13
• LOG S: -4.99
• 极化表面积: 88.44 Å^2
• 可自由旋转的化学键: 8