2-[6-fluoro-2-(pyrimidin-5-yl)quinoline-4-carbonyl]-1,2,3,4-tetrahydroisoquinoline-7-carbonitrile

• ChemBase编号: 689150
• 分子式: C24H16FN5O
• 平均质量: 409.4151432
• 单一同位素质量: 409.13388838
• SMILES: c1(C(=O)N2Cc3c(CC2)ccc(C#N)c3)c2c(nc(c1)c1cncnc1)ccc(c2)F
• Canonical SMILES: N#Cc1ccc2c(c1)CN(CC2)C(=O)c1cc(nc2c1cc(F)cc2)c1cncnc1
• InChI: InChI=1S/C24H16FN5O/c25-19-3-4-22-20(8-19)21(9-23(29-22)18-11-27-14-28-12-18)24(31)30-6-5-16-2-1-15(10-26)7-17(16)13-30/h1-4,7-9,11-12,14H,5-6,13H2
• InChIKey: QFKUVVABGZKKBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[6-fluoro-2-(pyrimidin-5-yl)quinoline-4-carbonyl]-1,2,3,4-tetrahydroisoquinoline-7-carbonitrile
• IUPAC传统名: 2-[6-fluoro-2-(pyrimidin-5-yl)quinoline-4-carbonyl]-3,4-dihydro-1H-isoquinoline-7-carbonitrile
• 别名: 2-[(6-fluoro-2-pyrimidin-5-ylquinolin-4-yl)carbonyl]-1,2,3,4-tetrahydroisoquinoline-7-carbonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3016057
• LogD (pH = 7.4): 3.3016179
• Log P: 3.3016179
• 摩尔折射率: 114.1398 cm^3
• 极化性: 44.814354 Å^3
• 极化表面积: 82.77 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: 5
• 质子供体: 0
• Log P: 2.67
• LOG S: -4.73
• 极化表面积: 82.77 Å^2
• 可自由旋转的化学键: 2