2-(2-cyclopropylpyrimidin-5-yl)-N,N,7,8-tetramethylquinoline-4-carboxamide

• ChemBase编号: 604297
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: c1(C(=O)N(C)C)c2c(nc(c1)c1cnc(nc1)C1CC1)c(c(cc2)C)C
• Canonical SMILES: CN(C(=O)c1cc(nc2c1ccc(c2C)C)c1cnc(nc1)C1CC1)C
• InChI: InChI=1S/C21H22N4O/c1-12-5-8-16-17(21(26)25(3)4)9-18(24-19(16)13(12)2)15-10-22-20(23-11-15)14-6-7-14/h5,8-11,14H,6-7H2,1-4H3
• InChIKey: GTVMNSQGOFWQPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-cyclopropylpyrimidin-5-yl)-N,N,7,8-tetramethylquinoline-4-carboxamide
• IUPAC传统名: 2-(2-cyclopropylpyrimidin-5-yl)-N,N,7,8-tetramethylquinoline-4-carboxamide
• 别名: 2-(2-cyclopropylpyrimidin-5-yl)-N,N,7,8-tetramethylquinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7165353
• LogD (pH = 7.4): 3.7166617
• Log P: 3.7166634
• 摩尔折射率: 102.3856 cm^3
• 极化性: 40.92351 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: 2.51
• LOG S: -3.87
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3