N-ethyl-N,3,6-trimethyl-2-[2-(pyridin-2-yl)pyrimidin-5-yl]quinoline-4-carboxamide

• ChemBase编号: 457501
• 分子式: C24H23N5O
• 平均质量: 397.47232
• 单一同位素质量: 397.19026038
• SMILES: c1(c(c(nc2c1cc(cc2)C)c1cnc(nc1)c1ncccc1)C)C(=O)N(CC)C
• Canonical SMILES: CCN(C(=O)c1c(C)c(nc2c1cc(C)cc2)c1cnc(nc1)c1ccccn1)C
• InChI: InChI=1S/C24H23N5O/c1-5-29(4)24(30)21-16(3)22(28-19-10-9-15(2)12-18(19)21)17-13-26-23(27-14-17)20-8-6-7-11-25-20/h6-14H,5H2,1-4H3
• InChIKey: IKBROJARDMGSFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N,3,6-trimethyl-2-[2-(pyridin-2-yl)pyrimidin-5-yl]quinoline-4-carboxamide
• IUPAC传统名: N-ethyl-N,3,6-trimethyl-2-[2-(pyridin-2-yl)pyrimidin-5-yl]quinoline-4-carboxamide
• 别名: N-ethyl-N,3,6-trimethyl-2-(2-pyridin-2-ylpyrimidin-5-yl)quinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.347771
• LogD (pH = 7.4): 4.347934
• Log P: 4.3479357
• 摩尔折射率: 127.9928 cm^3
• 极化性: 47.473648 Å^3
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.75
• LOG S: -4.44
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 4