N,N,6,8-tetramethyl-2-[2-(propan-2-yl)pyrimidin-5-yl]quinoline-4-carboxamide

• ChemBase编号: 662777
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: c1(c2c(nc(c1)c1cnc(nc1)C(C)C)c(cc(c2)C)C)C(=O)N(C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(cc(n2)c1cnc(nc1)C(C)C)C(=O)N(C)C
• InChI: InChI=1S/C21H24N4O/c1-12(2)20-22-10-15(11-23-20)18-9-17(21(26)25(5)6)16-8-13(3)7-14(4)19(16)24-18/h7-12H,1-6H3
• InChIKey: JXAREGLGTHIFRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,6,8-tetramethyl-2-[2-(propan-2-yl)pyrimidin-5-yl]quinoline-4-carboxamide
• IUPAC传统名: 2-(2-isopropylpyrimidin-5-yl)-N,N,6,8-tetramethylquinoline-4-carboxamide
• 别名: 2-(2-isopropylpyrimidin-5-yl)-N,N,6,8-tetramethylquinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.187005
• LogD (pH = 7.4): 4.1870966
• Log P: 4.1870975
• 摩尔折射率: 104.1878 cm^3
• 极化性: 41.663795 Å^3
• 极化表面积: 58.98 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: 4
• 质子供体: 0
• Log P: 3.05
• LOG S: -4.34
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3