2-[2-(ethylamino)pyrimidin-5-yl]-N,N,6,8-tetramethylquinoline-4-carboxamide

• ChemBase编号: 488153
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(c2c(nc(c1)c1cnc(nc1)NCC)c(cc(c2)C)C)C(=O)N(C)C
• Canonical SMILES: CCNc1ncc(cn1)c1cc(C(=O)N(C)C)c2c(n1)c(C)cc(c2)C
• InChI: InChI=1S/C20H23N5O/c1-6-21-20-22-10-14(11-23-20)17-9-16(19(26)25(4)5)15-8-12(2)7-13(3)18(15)24-17/h7-11H,6H2,1-5H3,(H,21,22,23)
• InChIKey: QNVGBAYGLIFZHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(ethylamino)pyrimidin-5-yl]-N,N,6,8-tetramethylquinoline-4-carboxamide
• IUPAC传统名: 2-[2-(ethylamino)pyrimidin-5-yl]-N,N,6,8-tetramethylquinoline-4-carboxamide
• 别名: 2-[2-(ethylamino)pyrimidin-5-yl]-N,N,6,8-tetramethylquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.774507
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.073137
• LogD (pH = 7.4): 3.0736663
• Log P: 3.073673
• 摩尔折射率: 105.2504 cm^3
• 极化性: 41.01228 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