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

• ChemBase编号: 605393
• 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)c(ccc2)C
• Canonical SMILES: O=C(c1cc(nc2c1cccc2C)c1cncnc1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C24H20N4O/c1-16-5-4-8-20-21(11-22(27-23(16)20)19-12-25-15-26-13-19)24(29)28-10-9-17-6-2-3-7-18(17)14-28/h2-8,11-13,15H,9-10,14H2,1H3
• InChIKey: QMGHYVBXBQNUJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-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)-8-methyl-2-(pyrimidin-5-yl)quinoline
• 别名: 4-(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)-8-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): 3.8162034
• LogD (pH = 7.4): 3.8162408
• Log P: 3.8162413
• 摩尔折射率: 113.243 cm^3
• 极化性: 45.17893 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