N,7,8-trimethyl-2-[2-(propan-2-yl)pyrimidin-5-yl]-N-propylquinoline-4-carboxamide

• ChemBase编号: 538585
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: c1(C(=O)N(CCC)C)c2c(nc(c1)c1cnc(nc1)C(C)C)c(c(cc2)C)C
• Canonical SMILES: CCCN(C(=O)c1cc(nc2c1ccc(c2C)C)c1cnc(nc1)C(C)C)C
• InChI: InChI=1S/C23H28N4O/c1-7-10-27(6)23(28)19-11-20(17-12-24-22(14(2)3)25-13-17)26-21-16(5)15(4)8-9-18(19)21/h8-9,11-14H,7,10H2,1-6H3
• InChIKey: LWXVEYXWCWDFBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,7,8-trimethyl-2-[2-(propan-2-yl)pyrimidin-5-yl]-N-propylquinoline-4-carboxamide
• IUPAC传统名: 2-(2-isopropylpyrimidin-5-yl)-N,7,8-trimethyl-N-propylquinoline-4-carboxamide
• 别名: 2-(2-isopropylpyrimidin-5-yl)-N,7,8-trimethyl-N-propylquinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.029957
• LogD (pH = 7.4): 5.030089
• Log P: 5.030091
• 摩尔折射率: 113.4604 cm^3
• 极化性: 45.357304 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.05
• LOG S: -5.41
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 5