7,8-dimethyl-2-[2-(pyridin-3-yl)pyrimidin-5-yl]-4-(pyrrolidine-1-carbonyl)quinoline

• ChemBase编号: 739595
• 分子式: C25H23N5O
• 平均质量: 409.48302
• 单一同位素质量: 409.19026038
• SMILES: c1(C(=O)N2CCCC2)c2c(nc(c1)c1cnc(nc1)c1cnccc1)c(c(cc2)C)C
• Canonical SMILES: O=C(c1cc(nc2c1ccc(c2C)C)c1cnc(nc1)c1cccnc1)N1CCCC1
• InChI: InChI=1S/C25H23N5O/c1-16-7-8-20-21(25(31)30-10-3-4-11-30)12-22(29-23(20)17(16)2)19-14-27-24(28-15-19)18-6-5-9-26-13-18/h5-9,12-15H,3-4,10-11H2,1-2H3
• InChIKey: GDMKQOSSFCKLDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7,8-dimethyl-2-[2-(pyridin-3-yl)pyrimidin-5-yl]-4-(pyrrolidine-1-carbonyl)quinoline
• IUPAC传统名: 7,8-dimethyl-2-[2-(pyridin-3-yl)pyrimidin-5-yl]-4-(pyrrolidine-1-carbonyl)quinoline
• 别名: 7,8-dimethyl-2-(2-pyridin-3-ylpyrimidin-5-yl)-4-(pyrrolidin-1-ylcarbonyl)quinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.9774406
• LogD (pH = 7.4): 3.9860017
• Log P: 3.986112
• 摩尔折射率: 131.1572 cm^3
• 极化性: 48.572166 Å^3
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.89
• LOG S: -4.65
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 3