2-(1-benzofuran-2-yl)-4-(2,6-dimethylpyridin-3-yl)pyrimidine

• ChemBase编号: 520622
• 分子式: C19H15N3O
• 平均质量: 301.3419
• 单一同位素质量: 301.12151212
• SMILES: c1(c2nc(c3c(nc(cc3)C)C)ccn2)oc2c(c1)cccc2
• Canonical SMILES: Cc1ccc(c(n1)C)c1ccnc(n1)c1cc2c(o1)cccc2
• InChI: InChI=1S/C19H15N3O/c1-12-7-8-15(13(2)21-12)16-9-10-20-19(22-16)18-11-14-5-3-4-6-17(14)23-18/h3-11H,1-2H3
• InChIKey: OHGOJZJDMYMIDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-benzofuran-2-yl)-4-(2,6-dimethylpyridin-3-yl)pyrimidine
• IUPAC传统名: 2-(1-benzofuran-2-yl)-4-(2,6-dimethylpyridin-3-yl)pyrimidine
• 别名: 2-(1-benzofuran-2-yl)-4-(2,6-dimethylpyridin-3-yl)pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2725391
• LogD (pH = 7.4): 3.7492852
• Log P: 3.760712
• 摩尔折射率: 98.6423 cm^3
• 极化性: 36.920914 Å^3
• 极化表面积: 51.81 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.78
• LOG S: -4.63
• 极化表面积: 51.81 Å^2
• 可自由旋转的化学键: 2