2-{[4-(hydroxymethyl)-6-methylpyrimidin-2-yl]oxy}-3-methoxy-3,3-diphenylpropanoic acid

• ChemBase编号: 170836
• 分子式: C22H22N2O5
• 平均质量: 394.42048
• 单一同位素质量: 394.15287181
• SMILES: c1(cc(nc(n1)OC(C(c1ccccc1)(c1ccccc1)OC)C(=O)O)CO)C
• Canonical SMILES: OCc1nc(nc(c1)C)OC(C(c1ccccc1)(c1ccccc1)OC)C(=O)O
• InChI: InChI=1S/C22H22N2O5/c1-15-13-18(14-25)24-21(23-15)29-19(20(26)27)22(28-2,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-13,19,25H,14H2,1-2H3,(H,26,27)
• InChIKey: PDUAYPFMBRYSNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(hydroxymethyl)-6-methylpyrimidin-2-yl]oxy}-3-methoxy-3,3-diphenylpropanoic acid
• IUPAC传统名: 2-{[4-(hydroxymethyl)-6-methylpyrimidin-2-yl]oxy}-3-methoxy-3,3-diphenylpropanoic acid
• 别名: α-[[4-(Hydroxymethyl)-6-methyl-2-pyrimidinyl]oxy]-β-methoxy-β-phenylbenzenepropanoic Acid; rac 4-Hydroxymethyl Ambrisentan

登记号

• CAS号: 1106685-84-0
• PubChem SID: 164226746
• PubChem CID: 25183520

理论计算性质

• Acid pKa: 3.4095864
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.8675849
• LogD (pH = 7.4): -0.44927013
• Log P: 2.953069
• 摩尔折射率: 105.8761 cm^3
• 极化性: 41.206345 Å^3
• 极化表面积: 101.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - H947815

A metabolite of Ambrisentan (A575860).