2-(2-tert-butylpyrimidin-5-yl)-N,N-diethyl-8-methylquinoline-4-carboxamide

• ChemBase编号: 474863
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: c1(C(=O)N(CC)CC)c2c(nc(c1)c1cnc(nc1)C(C)(C)C)c(ccc2)C
• Canonical SMILES: CCN(C(=O)c1cc(nc2c1cccc2C)c1cnc(nc1)C(C)(C)C)CC
• InChI: InChI=1S/C23H28N4O/c1-7-27(8-2)21(28)18-12-19(26-20-15(3)10-9-11-17(18)20)16-13-24-22(25-14-16)23(4,5)6/h9-14H,7-8H2,1-6H3
• InChIKey: XFXYBEBLWRALHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-tert-butylpyrimidin-5-yl)-N,N-diethyl-8-methylquinoline-4-carboxamide
• IUPAC传统名: 2-(2-tert-butylpyrimidin-5-yl)-N,N-diethyl-8-methylquinoline-4-carboxamide
• 别名: 2-(2-tert-butylpyrimidin-5-yl)-N,N-diethyl-8-methylquinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.9767084
• LogD (pH = 7.4): 4.9767723
• Log P: 4.9767733
• 摩尔折射率: 113.1448 cm^3
• 极化性: 45.439384 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: 4.0
• LOG S: -5.37
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 5