N,7-dimethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-(pyrimidin-5-yl)quinoline-4-carboxamide

• ChemBase编号: 755685
• 分子式: C20H18N6O2
• 平均质量: 374.39592
• 单一同位素质量: 374.14912385
• SMILES: c1(C(=O)N(Cc2nonc2C)C)c2c(nc(c1)c1cncnc1)cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)nc(cc2C(=O)N(Cc1nonc1C)C)c1cncnc1
• InChI: InChI=1S/C20H18N6O2/c1-12-4-5-15-16(20(27)26(3)10-19-13(2)24-28-25-19)7-17(23-18(15)6-12)14-8-21-11-22-9-14/h4-9,11H,10H2,1-3H3
• InChIKey: OZUDDMWTLXAZMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,7-dimethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-(pyrimidin-5-yl)quinoline-4-carboxamide
• IUPAC传统名: N,7-dimethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-(pyrimidin-5-yl)quinoline-4-carboxamide
• 别名: N,7-dimethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-pyrimidin-5-ylquinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5779583
• LogD (pH = 7.4): 1.578039
• Log P: 1.5780401
• 摩尔折射率: 104.3733 cm^3
• 极化性: 40.85842 Å^3
• 极化表面积: 97.9 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: 7
• 质子供体: 0
• Log P: 1.55
• LOG S: -3.25
• 极化表面积: 97.9 Å^2
• 可自由旋转的化学键: 4