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

• ChemBase编号: 349549
• 分子式: C24H21N5O
• 平均质量: 395.45644
• 单一同位素质量: 395.17461032
• SMILES: c1(C(=O)N2CCCC2)c2c(nc(c1)c1cnc(nc1)c1cnccc1)c(ccc2)C
• Canonical SMILES: O=C(c1cc(nc2c1cccc2C)c1cnc(nc1)c1cccnc1)N1CCCC1
• InChI: InChI=1S/C24H21N5O/c1-16-6-4-8-19-20(24(30)29-10-2-3-11-29)12-21(28-22(16)19)18-14-26-23(27-15-18)17-7-5-9-25-13-17/h4-9,12-15H,2-3,10-11H2,1H3
• InChIKey: HOVXXARQALZPKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-2-[2-(pyridin-3-yl)pyrimidin-5-yl]-4-(pyrrolidine-1-carbonyl)quinoline
• IUPAC传统名: 8-methyl-2-[2-(pyridin-3-yl)pyrimidin-5-yl]-4-(pyrrolidine-1-carbonyl)quinoline
• 别名: 8-methyl-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): 3.4776847
• LogD (pH = 7.4): 3.4861956
• Log P: 3.4863052
• 摩尔折射率: 126.116 cm^3
• 极化性: 46.807884 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: 2.44
• LOG S: -4.17
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 3