(2R)-2-[(4,6-dimethylpyrimidin-2-yl)oxy]-3-methoxy-3,3-diphenylpropanoic acid

• ChemBase编号: 159762
• 分子式: C22H22N2O4
• 平均质量: 378.42108
• 单一同位素质量: 378.15795719
• SMILES: c1(cc(nc(n1)O[C@H](C(c1ccccc1)(c1ccccc1)OC)C(=O)O)C)C
• Canonical SMILES: COC([C@H](C(=O)O)Oc1nc(C)cc(n1)C)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H22N2O4/c1-15-14-16(2)24-21(23-15)28-19(20(25)26)22(27-3,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-14,19H,1-3H3,(H,25,26)/t19-/m0/s1
• InChIKey: OUJTZYPIHDYQMC-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-[(4,6-dimethylpyrimidin-2-yl)oxy]-3-methoxy-3,3-diphenylpropanoic acid
• IUPAC传统名: (2R)-2-[(4,6-dimethylpyrimidin-2-yl)oxy]-3-methoxy-3,3-diphenylpropanoic acid
• 别名: (αS)-α-[(4,6-Dimethyl-2-pyrimidinyl)oxy]-β-methoxy-β-phenylbenzenepropanoic Acid; BSF 208075; LU 208075; Ambrisentan

登记号

• CAS号: 177036-94-1
• PubChem SID: 162253897
• PubChem CID: 7045769

理论计算性质

• Acid pKa: 3.5927522
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7895693
• LogD (pH = 7.4): 0.39863935
• Log P: 3.4995804
• 摩尔折射率: 104.1739 cm^3
• 极化性: 40.49894 Å^3
• 极化表面积: 81.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: White to Off White Solid
• 熔点: >150°C (dec.)

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - A575860

Nonpeptide endothelin ETA receptor antagonist. Antihypertensive.

参考文献

• Riechers, H., et al.: J. Med. Chem., 39, 2123 (1996)
• Billman, G.E., et al.: Curr. Opin. Invest. Drugs, 3, 1483 (1996)
• Vatter, H., et al.: Clin. Neuropharmacol., 26, 73 (1996)