2-(2-ethylpyrimidin-5-yl)-3,6-dimethyl-N-(oxan-3-yl)quinoline-4-carboxamide

• ChemBase编号: 502234
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: c1(C(=O)NC2COCCC2)c(c(nc2c1cc(cc2)C)c1cnc(nc1)CC)C
• Canonical SMILES: CCc1ncc(cn1)c1nc2ccc(cc2c(c1C)C(=O)NC1CCCOC1)C
• InChI: InChI=1S/C23H26N4O2/c1-4-20-24-11-16(12-25-20)22-15(3)21(18-10-14(2)7-8-19(18)27-22)23(28)26-17-6-5-9-29-13-17/h7-8,10-12,17H,4-6,9,13H2,1-3H3,(H,26,28)
• InChIKey: SJTWBJXALHDQLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethylpyrimidin-5-yl)-3,6-dimethyl-N-(oxan-3-yl)quinoline-4-carboxamide
• IUPAC传统名: 2-(2-ethylpyrimidin-5-yl)-3,6-dimethyl-N-(oxan-3-yl)quinoline-4-carboxamide
• 别名: 2-(2-ethylpyrimidin-5-yl)-3,6-dimethyl-N-(tetrahydro-2H-pyran-3-yl)quinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.693193
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7313619
• LogD (pH = 7.4): 3.7315648
• Log P: 3.7315674
• 摩尔折射率: 112.9713 cm^3
• 极化性: 45.275288 Å^3
• 极化表面积: 77.0 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: 5
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.69
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 4