7-methyl-2-(pyrimidin-5-yl)-4-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)quinoline

• ChemBase编号: 698231
• 分子式: C24H20N4O
• 平均质量: 380.4418
• 单一同位素质量: 380.16371128
• SMILES: c1(C(=O)N2Cc3c(CC2)cccc3)c2c(nc(c1)c1cncnc1)cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)nc(cc2C(=O)N1CCc2c(C1)cccc2)c1cncnc1
• InChI: InChI=1S/C24H20N4O/c1-16-6-7-20-21(11-22(27-23(20)10-16)19-12-25-15-26-13-19)24(29)28-9-8-17-4-2-3-5-18(17)14-28/h2-7,10-13,15H,8-9,14H2,1H3
• InChIKey: RGZUHHFXMNYTLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-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)-7-methyl-2-(pyrimidin-5-yl)quinoline
• 别名: 4-(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)-7-methyl-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): 3.8161602
• LogD (pH = 7.4): 3.8162403
• Log P: 3.8162413
• 摩尔折射率: 113.243 cm^3
• 极化性: 45.17778 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: 3.59
• LOG S: -5.04
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 2