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

• ChemBase编号: 545094
• 分子式: C22H19N5O
• 平均质量: 369.41916
• 单一同位素质量: 369.15896025
• SMILES: c1(C(=O)N(C)C)c2c(nc(c1)c1cnc(nc1)c1cnccc1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)c1cnc(nc1)c1cccnc1)C(=O)N(C)C
• InChI: InChI=1S/C22H19N5O/c1-14-6-7-19-17(9-14)18(22(28)27(2)3)10-20(26-19)16-12-24-21(25-13-16)15-5-4-8-23-11-15/h4-13H,1-3H3
• InChIKey: ZRJZALUGFUDNIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,6-trimethyl-2-[2-(pyridin-3-yl)pyrimidin-5-yl]quinoline-4-carboxamide
• IUPAC传统名: N,N,6-trimethyl-2-[2-(pyridin-3-yl)pyrimidin-5-yl]quinoline-4-carboxamide
• 别名: N,N,6-trimethyl-2-(2-pyridin-3-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): 3.1025982
• LogD (pH = 7.4): 3.111122
• Log P: 3.1112318
• 摩尔折射率: 118.575 cm^3
• 极化性: 43.854904 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: 1.81
• LOG S: -3.44
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 3