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

• ChemBase编号: 693252
• 分子式: C23H18N4O
• 平均质量: 366.41522
• 单一同位素质量: 366.14806122
• SMILES: C(=O)(c1cc(nc2c1cccc2)c1cncnc1)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(c1cc(nc2c1cccc2)c1cncnc1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H18N4O/c28-23(27-10-9-16-5-1-2-6-17(16)14-27)20-11-22(18-12-24-15-25-13-18)26-21-8-4-3-7-19(20)21/h1-8,11-13,15H,9-10,14H2
• InChIKey: YLWQXTUPDWNLPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 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)-2-(pyrimidin-5-yl)quinoline
• 别名: 4-(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)-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): 3.3027813
• LogD (pH = 7.4): 3.3028193
• Log P: 3.30282
• 摩尔折射率: 108.2018 cm^3
• 极化性: 43.413616 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: 3.1
• LOG S: -4.51
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 2