2-(2-aminopyrimidin-5-yl)-N-ethyl-6,8-dimethyl-N-(pyridin-4-ylmethyl)quinoline-4-carboxamide

• ChemBase编号: 422994
• 分子式: C24H24N6O
• 平均质量: 412.48696
• 单一同位素质量: 412.20115942
• SMILES: c1(C(=O)N(Cc2ccncc2)CC)c2c(nc(c1)c1cnc(nc1)N)c(cc(c2)C)C
• Canonical SMILES: CCN(C(=O)c1cc(nc2c1cc(C)cc2C)c1cnc(nc1)N)Cc1ccncc1
• InChI: InChI=1S/C24H24N6O/c1-4-30(14-17-5-7-26-8-6-17)23(31)20-11-21(18-12-27-24(25)28-13-18)29-22-16(3)9-15(2)10-19(20)22/h5-13H,4,14H2,1-3H3,(H2,25,27,28)
• InChIKey: MIXKWDOTSLLZDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-aminopyrimidin-5-yl)-N-ethyl-6,8-dimethyl-N-(pyridin-4-ylmethyl)quinoline-4-carboxamide
• IUPAC传统名: 2-(2-aminopyrimidin-5-yl)-N-ethyl-6,8-dimethyl-N-(pyridin-4-ylmethyl)quinoline-4-carboxamide
• 别名: 2-(2-aminopyrimidin-5-yl)-N-ethyl-6,8-dimethyl-N-(pyridin-4-ylmethyl)quinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.327297
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.1683836
• LogD (pH = 7.4): 3.2771404
• Log P: 3.2787697
• 摩尔折射率: 122.2127 cm^3
• 极化性: 47.86454 Å^3
• 极化表面积: 97.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.85
• LOG S: -3.34
• 极化表面积: 97.89 Å^2
• 可自由旋转的化学键: 5