2-(2,3-dihydro-1-benzofuran-7-yl)-4-(2,6-dimethylpyridin-3-yl)pyrimidine

• ChemBase编号: 581370
• 分子式: C19H17N3O
• 平均质量: 303.35778
• 单一同位素质量: 303.13716218
• SMILES: c1(c2c3OCCc3ccc2)nc(c2c(nc(cc2)C)C)ccn1
• Canonical SMILES: Cc1ccc(c(n1)C)c1ccnc(n1)c1cccc2c1OCC2
• InChI: InChI=1S/C19H17N3O/c1-12-6-7-15(13(2)21-12)17-8-10-20-19(22-17)16-5-3-4-14-9-11-23-18(14)16/h3-8,10H,9,11H2,1-2H3
• InChIKey: UEKHMAYJTVKDKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1-benzofuran-7-yl)-4-(2,6-dimethylpyridin-3-yl)pyrimidine
• IUPAC传统名: 2-(2,3-dihydro-1-benzofuran-7-yl)-4-(2,6-dimethylpyridin-3-yl)pyrimidine
• 别名: 2-(2,3-dihydro-1-benzofuran-7-yl)-4-(2,6-dimethylpyridin-3-yl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9567702
• LogD (pH = 7.4): 3.434169
• Log P: 3.4456215
• 摩尔折射率: 99.6965 cm^3
• 极化性: 36.012264 Å^3
• 极化表面积: 47.9 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: 3.44
• LOG S: -4.35
• 极化表面积: 47.9 Å^2
• 可自由旋转的化学键: 2