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

• ChemBase编号: 547156
• 分子式: C18H17N3O
• 平均质量: 291.34708
• 单一同位素质量: 291.13716218
• SMILES: c12c(c(nc(n1)C)C)CC(O2)Cc1cc2c(nc1)cccc2
• Canonical SMILES: Cc1nc2OC(Cc2c(n1)C)Cc1cnc2c(c1)cccc2
• InChI: InChI=1S/C18H17N3O/c1-11-16-9-15(22-18(16)21-12(2)20-11)8-13-7-14-5-3-4-6-17(14)19-10-13/h3-7,10,15H,8-9H2,1-2H3
• InChIKey: YQDOAMBSGRXGRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3333652
• LogD (pH = 7.4): 3.4313552
• Log P: 3.4326956
• 摩尔折射率: 84.9836 cm^3
• 极化性: 33.613274 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: 3.06
• LOG S: -3.94
• 极化表面积: 47.9 Å^2
• 可自由旋转的化学键: 2