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

• ChemBase编号: 395540
• 分子式: C20H19FN4O
• 平均质量: 350.3894632
• 单一同位素质量: 350.15428947
• SMILES: n1c2c(F)cccc2ccc1C(=O)NCCc1nc2c(c(n1)C)CCC2
• Canonical SMILES: O=C(c1ccc2c(n1)c(F)ccc2)NCCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C20H19FN4O/c1-12-14-5-3-7-16(14)24-18(23-12)10-11-22-20(26)17-9-8-13-4-2-6-15(21)19(13)25-17/h2,4,6,8-9H,3,5,7,10-11H2,1H3,(H,22,26)
• InChIKey: QKUFVCNGDGPSGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.020855
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2107456
• LogD (pH = 7.4): 3.2110798
• Log P: 3.2110841
• 摩尔折射率: 96.3347 cm^3
• 极化性: 37.328842 Å^3
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.21
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 4