7-fluoro-2-(2-methylpyrimidin-5-yl)-4-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)quinoline

• ChemBase编号: 750731
• 分子式: C24H19FN4O
• 平均质量: 398.4322632
• 单一同位素质量: 398.15428947
• SMILES: c1(C(=O)N2Cc3c(CC2)cccc3)c2c(nc(c1)c1cnc(nc1)C)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)N1CCc2c(C1)cccc2)c1cnc(nc1)C
• InChI: InChI=1S/C24H19FN4O/c1-15-26-12-18(13-27-15)22-11-21(20-7-6-19(25)10-23(20)28-22)24(30)29-9-8-16-4-2-3-5-17(16)14-29/h2-7,10-13H,8-9,14H2,1H3
• InChIKey: YOEQPDZJOICUCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-2-(2-methylpyrimidin-5-yl)-4-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)quinoline
• IUPAC传统名: 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-7-fluoro-2-(2-methylpyrimidin-5-yl)quinoline
• 别名: 4-(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)-7-fluoro-2-(2-methylpyrimidin-5-yl)quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9064538
• LogD (pH = 7.4): 3.9065502
• Log P: 3.9065514
• 摩尔折射率: 113.0426 cm^3
• 极化性: 44.759937 Å^3
• 极化表面积: 58.98 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: 3.73
• LOG S: -5.29
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 2