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

• ChemBase编号: 679240
• 分子式: C24H19FN4O2
• 平均质量: 414.4316632
• 单一同位素质量: 414.14920409
• SMILES: c1(C(=O)N2Cc3c(cc(cc3)OC)CC2)c2c(nc(c1)c1cncnc1)cc(cc2)F
• Canonical SMILES: COc1ccc2c(c1)CCN(C2)C(=O)c1cc(nc2c1ccc(c2)F)c1cncnc1
• InChI: InChI=1S/C24H19FN4O2/c1-31-19-4-2-16-13-29(7-6-15(16)8-19)24(30)21-10-22(17-11-26-14-27-12-17)28-23-9-18(25)3-5-20(21)23/h2-5,8-12,14H,6-7,13H2,1H3
• InChIKey: LUMIGBCSEDHDGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2878332
• LogD (pH = 7.4): 3.2878504
• Log P: 3.2878506
• 摩尔折射率: 114.8814 cm^3
• 极化性: 45.500366 Å^3
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.15
• LOG S: -4.91
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 3