4-(2H-1,3-benzodioxol-5-yloxy)-2-[4-(1H-imidazol-1-yl)phenoxy]-6-methylpyrimidine

• ChemBase编号: 4682
• 分子式: C21H16N4O4
• 平均质量: 388.37614
• 单一同位素质量: 388.11715501
• SMILES: c1c2OCOc2ccc1Oc1nc(nc(c1)C)Oc1ccc(cc1)n1ccnc1
• Canonical SMILES: Cc1nc(Oc2ccc(cc2)n2ccnc2)nc(c1)Oc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H16N4O4/c1-14-10-20(28-17-6-7-18-19(11-17)27-13-26-18)24-21(23-14)29-16-4-2-15(3-5-16)25-9-8-22-12-25/h2-12H,13H2,1H3
• InChIKey: QQBNDYARFVOEGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2H-1,3-benzodioxol-5-yloxy)-2-[4-(1H-imidazol-1-yl)phenoxy]-6-methylpyrimidine
• IUPAC传统名: 4-(2H-1,3-benzodioxol-5-yloxy)-2-[4-(imidazol-1-yl)phenoxy]-6-methylpyrimidine
• 别名: 4-(1,3-BENZODIOXOL-5-YLOXY)-2-[4-(1H-IMIDAZOL-1-YL)PHENOXY]-6-METHYLPYRIMIDINE

登记号

• PubChem SID: 160968114; 99443500
• PubChem CID: 10157080

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5784163
• LogD (pH = 7.4): 3.1815245
• Log P: 3.2195
• 摩尔折射率: 113.7702 cm^3
• 极化性: 40.520958 Å^3
• 极化表面积: 80.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.79
• LOG S: -4.02
• 溶解度: 3.70e-02 g/l

详细说明

DrugBank - DB07029

Drug information: experimental