6-fluoro-2-(pyrimidin-5-yl)-4-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)quinoline

• ChemBase编号: 444770
• 分子式: C23H17FN4O
• 平均质量: 384.4056832
• 单一同位素质量: 384.1386394
• SMILES: c1(C(=O)N2Cc3c(CC2)cccc3)c2c(nc(c1)c1cncnc1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)c(cc(n2)c1cncnc1)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H17FN4O/c24-18-5-6-21-19(9-18)20(10-22(27-21)17-11-25-14-26-12-17)23(29)28-8-7-15-3-1-2-4-16(15)13-28/h1-6,9-12,14H,7-8,13H2
• InChIKey: RFPAPXKJMQLTNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-2-(pyrimidin-5-yl)-4-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)quinoline
• IUPAC传统名: 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-fluoro-2-(pyrimidin-5-yl)quinoline
• 别名: 4-(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)-6-fluoro-2-pyrimidin-5-ylquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4455094
• LogD (pH = 7.4): 3.4455216
• Log P: 3.4455218
• 摩尔折射率: 108.4182 cm^3
• 极化性: 42.995594 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: 3.23
• LOG S: -4.76
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 2