N,N-diethyl-7-methyl-2-[2-(propan-2-yl)pyrimidin-5-yl]quinoline-4-carboxamide

• ChemBase编号: 471914
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1(C(=O)N(CC)CC)c2c(nc(c1)c1cnc(nc1)C(C)C)cc(cc2)C
• Canonical SMILES: CCN(C(=O)c1cc(nc2c1ccc(c2)C)c1cnc(nc1)C(C)C)CC
• InChI: InChI=1S/C22H26N4O/c1-6-26(7-2)22(27)18-11-19(16-12-23-21(14(3)4)24-13-16)25-20-10-15(5)8-9-17(18)20/h8-14H,6-7H2,1-5H3
• InChIKey: LPOZWXLVNDFLHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-7-methyl-2-[2-(propan-2-yl)pyrimidin-5-yl]quinoline-4-carboxamide
• IUPAC传统名: N,N-diethyl-2-(2-isopropylpyrimidin-5-yl)-7-methylquinoline-4-carboxamide
• 别名: N,N-diethyl-2-(2-isopropylpyrimidin-5-yl)-7-methylquinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.3867235
• LogD (pH = 7.4): 4.386857
• Log P: 4.386859
• 摩尔折射率: 108.6438 cm^3
• 极化性: 43.591827 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: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.61
• LOG S: -4.92
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 5