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

• ChemBase编号: 683213
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(C(=O)N(CC)CC)c2c(nc(c1)c1cnc(nc1)NC)cc(cc2)OC
• Canonical SMILES: CCN(C(=O)c1cc(nc2c1ccc(c2)OC)c1cnc(nc1)NC)CC
• InChI: InChI=1S/C20H23N5O2/c1-5-25(6-2)19(26)16-10-17(13-11-22-20(21-3)23-12-13)24-18-9-14(27-4)7-8-15(16)18/h7-12H,5-6H2,1-4H3,(H,21,22,23)
• InChIKey: KHEQWSCIDFSMOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.264866
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.245345
• LogD (pH = 7.4): 2.2459593
• Log P: 2.245967
• 摩尔折射率: 106.3798 cm^3
• 极化性: 41.8201 Å^3
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.2
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 6