4-({2,4-dimethyl-5H,6H-furo[2,3-d]pyrimidin-6-yl}methyl)-3-methylpyridine

• ChemBase编号: 605210
• 分子式: C15H17N3O
• 平均质量: 255.31498
• 单一同位素质量: 255.13716218
• SMILES: c12c(c(nc(n1)C)C)CC(O2)Cc1c(cncc1)C
• Canonical SMILES: Cc1nc2OC(Cc2c(n1)C)Cc1ccncc1C
• InChI: InChI=1S/C15H17N3O/c1-9-8-16-5-4-12(9)6-13-7-14-10(2)17-11(3)18-15(14)19-13/h4-5,8,13H,6-7H2,1-3H3
• InChIKey: JGEVFHFIGWPOJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({2,4-dimethyl-5H,6H-furo[2,3-d]pyrimidin-6-yl}methyl)-3-methylpyridine
• IUPAC传统名: 4-({2,4-dimethyl-5H,6H-furo[2,3-d]pyrimidin-6-yl}methyl)-3-methylpyridine
• 别名: 2,4-dimethyl-6-[(3-methylpyridin-4-yl)methyl]-5,6-dihydrofuro[2,3-d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0562239
• LogD (pH = 7.4): 2.53166
• Log P: 2.5445197
• 摩尔折射率: 73.9466 cm^3
• 极化性: 27.84359 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: 2.17
• LOG S: -1.62
• 极化表面积: 47.9 Å^2
• 可自由旋转的化学键: 2