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

• ChemBase编号: 824442
• 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)C)c2c(nc(c1)c1cnc(nc1)C(C)C)c(c(cc2)C)C
• Canonical SMILES: CCN(C(=O)c1cc(nc2c1ccc(c2C)C)c1cnc(nc1)C(C)C)C
• InChI: InChI=1S/C22H26N4O/c1-7-26(6)22(27)18-10-19(16-11-23-21(13(2)3)24-12-16)25-20-15(5)14(4)8-9-17(18)20/h8-13H,7H2,1-6H3
• InChIKey: FCIABGJARKMEHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.536748
• LogD (pH = 7.4): 4.53688
• Log P: 4.536882
• 摩尔折射率: 108.9364 cm^3
• 极化性: 43.510628 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.53
• LOG S: -4.85
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4