2-[2-(ethylamino)pyrimidin-5-yl]-N,N,5,7-tetramethylquinoline-4-carboxamide

• ChemBase编号: 747416
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(C(=O)N(C)C)c2c(nc(c1)c1cnc(nc1)NCC)cc(cc2C)C
• Canonical SMILES: CCNc1ncc(cn1)c1nc2cc(C)cc(c2c(c1)C(=O)N(C)C)C
• InChI: InChI=1S/C20H23N5O/c1-6-21-20-22-10-14(11-23-20)16-9-15(19(26)25(4)5)18-13(3)7-12(2)8-17(18)24-16/h7-11H,6H2,1-5H3,(H,21,22,23)
• InChIKey: MRCHJFZFWDXBHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(ethylamino)pyrimidin-5-yl]-N,N,5,7-tetramethylquinoline-4-carboxamide
• IUPAC传统名: 2-[2-(ethylamino)pyrimidin-5-yl]-N,N,5,7-tetramethylquinoline-4-carboxamide
• 别名: 2-[2-(ethylamino)pyrimidin-5-yl]-N,N,5,7-tetramethylquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.736693
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0727584
• LogD (pH = 7.4): 3.0736616
• Log P: 3.073673
• 摩尔折射率: 105.2504 cm^3
• 极化性: 41.012016 Å^3
• 极化表面积: 71.01 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: 1
• Log P: 2.98
• LOG S: -4.3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4