2-(2-aminopyrimidin-5-yl)-N-ethyl-8-methyl-N-(pyridin-2-ylmethyl)quinoline-4-carboxamide

• ChemBase编号: 480748
• 分子式: C23H22N6O
• 平均质量: 398.46038
• 单一同位素质量: 398.18550935
• SMILES: c1(C(=O)N(Cc2ncccc2)CC)c2c(nc(c1)c1cnc(nc1)N)c(ccc2)C
• Canonical SMILES: CCN(C(=O)c1cc(nc2c1cccc2C)c1cnc(nc1)N)Cc1ccccn1
• InChI: InChI=1S/C23H22N6O/c1-3-29(14-17-8-4-5-10-25-17)22(30)19-11-20(16-12-26-23(24)27-13-16)28-21-15(2)7-6-9-18(19)21/h4-13H,3,14H2,1-2H3,(H2,24,26,27)
• InChIKey: RYVCWCWRPNMXCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 97.89 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 2.35
• LOG S: -2.81

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 16.30828
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8283885
• LogD (pH = 7.4): 2.8465834
• Log P: 2.84682
• 摩尔折射率: 116.6493 cm^3
• 极化性: 46.101425 Å^3
• 极化表面积: 97.89 Å^2