2-(2-methylpyrimidin-5-yl)-4-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)quinoline

• ChemBase编号: 450846
• 分子式: C24H20N4O
• 平均质量: 380.4418
• 单一同位素质量: 380.16371128
• SMILES: C(=O)(c1cc(nc2c1cccc2)c1cnc(nc1)C)N1Cc2c(CC1)cccc2
• Canonical SMILES: Cc1ncc(cn1)c1nc2ccccc2c(c1)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C24H20N4O/c1-16-25-13-19(14-26-16)23-12-21(20-8-4-5-9-22(20)27-23)24(29)28-11-10-17-6-2-3-7-18(17)15-28/h2-9,12-14H,10-11,15H2,1H3
• InChIKey: DOLRUQLJFHRCBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7594547
• LogD (pH = 7.4): 3.7595792
• Log P: 3.7595806
• 摩尔折射率: 112.8262 cm^3
• 极化性: 45.17803 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