4-(2,3-dihydro-1H-isoindole-2-carbonyl)-7,8-dimethyl-2-(pyrimidin-5-yl)quinoline

• ChemBase编号: 854781
• 分子式: C24H20N4O
• 平均质量: 380.4418
• 单一同位素质量: 380.16371128
• SMILES: N1(C(=O)c2c3c(nc(c2)c2cncnc2)c(c(cc3)C)C)Cc2c(C1)cccc2
• Canonical SMILES: O=C(c1cc(nc2c1ccc(c2C)C)c1cncnc1)N1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H20N4O/c1-15-7-8-20-21(24(29)28-12-17-5-3-4-6-18(17)13-28)9-22(27-23(20)16(15)2)19-10-25-14-26-11-19/h3-11,14H,12-13H2,1-2H3
• InChIKey: RNKPDURJIXCDPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,3-dihydro-1H-isoindole-2-carbonyl)-7,8-dimethyl-2-(pyrimidin-5-yl)quinoline
• IUPAC传统名: 4-(1,3-dihydroisoindole-2-carbonyl)-7,8-dimethyl-2-(pyrimidin-5-yl)quinoline
• 别名: 4-(1,3-dihydro-2H-isoindol-2-ylcarbonyl)-7,8-dimethyl-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): 4.040924
• LogD (pH = 7.4): 4.0410004
• Log P: 4.0410013
• 摩尔折射率: 113.5292 cm^3
• 极化性: 45.09417 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: 3.68
• LOG S: -5.12
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 2