6-fluoro-8-{2-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}quinoline

• ChemBase编号: 740976
• 分子式: C17H14FN3
• 平均质量: 279.3115632
• 单一同位素质量: 279.11717568
• SMILES: c1(c2c3c(cc(c2)F)cccn3)c2c(nc(n1)C)CCC2
• Canonical SMILES: Fc1cc2cccnc2c(c1)c1nc(C)nc2c1CCC2
• InChI: InChI=1S/C17H14FN3/c1-10-20-15-6-2-5-13(15)17(21-10)14-9-12(18)8-11-4-3-7-19-16(11)14/h3-4,7-9H,2,5-6H2,1H3
• InChIKey: ALIPNEJDQGXCKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-8-{2-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}quinoline
• IUPAC传统名: 6-fluoro-8-{2-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}quinoline
• 别名: 6-fluoro-8-(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7775004
• LogD (pH = 7.4): 3.7790277
• Log P: 3.7790473
• 摩尔折射率: 78.706 cm^3
• 极化性: 32.193066 Å^3
• 极化表面积: 38.67 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.13
• LOG S: -3.06
• 极化表面积: 38.67 Å^2
• 可自由旋转的化学键: 1