4,6-dimethoxy-2-[4-(1-methyl-1H-1,2,4-triazol-5-yl)phenyl]pyrimidine

• ChemBase编号: 861566
• 分子式: C15H15N5O2
• 平均质量: 297.3119
• 单一同位素质量: 297.12257475
• SMILES: c1(nc(cc(n1)OC)OC)c1ccc(c2ncnn2C)cc1
• Canonical SMILES: COc1cc(OC)nc(n1)c1ccc(cc1)c1ncnn1C
• InChI: InChI=1S/C15H15N5O2/c1-20-15(16-9-17-20)11-6-4-10(5-7-11)14-18-12(21-2)8-13(19-14)22-3/h4-9H,1-3H3
• InChIKey: PPFBMCKZTQXLRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethoxy-2-[4-(1-methyl-1H-1,2,4-triazol-5-yl)phenyl]pyrimidine
• IUPAC传统名: 4,6-dimethoxy-2-[4-(2-methyl-1,2,4-triazol-3-yl)phenyl]pyrimidine
• 别名: 4,6-dimethoxy-2-[4-(1-methyl-1H-1,2,4-triazol-5-yl)phenyl]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.9256847
• LogD (pH = 7.4): 2.9266803
• Log P: 2.9266932
• 摩尔折射率: 114.8659 cm^3
• 极化性: 31.811083 Å^3
• 极化表面积: 74.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.82
• LOG S: -2.92
• 极化表面积: 74.95 Å^2
• 可自由旋转的化学键: 4