5,7-dimethyl-N,N-dipropyl-2-(pyrimidin-5-yl)quinoline-4-carboxamide

• ChemBase编号: 841713
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1(C(=O)N(CCC)CCC)c2c(nc(c1)c1cncnc1)cc(cc2C)C
• Canonical SMILES: CCCN(C(=O)c1cc(nc2c1c(C)cc(c2)C)c1cncnc1)CCC
• InChI: InChI=1S/C22H26N4O/c1-5-7-26(8-6-2)22(27)18-11-19(17-12-23-14-24-13-17)25-20-10-15(3)9-16(4)21(18)20/h9-14H,5-8H2,1-4H3
• InChIKey: KQJSUPAXBHOUKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,7-dimethyl-N,N-dipropyl-2-(pyrimidin-5-yl)quinoline-4-carboxamide
• IUPAC传统名: 5,7-dimethyl-N,N-dipropyl-2-(pyrimidin-5-yl)quinoline-4-carboxamide
• 别名: 5,7-dimethyl-N,N-dipropyl-2-pyrimidin-5-ylquinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.323729
• LogD (pH = 7.4): 4.323959
• Log P: 4.3239617
• 摩尔折射率: 108.9072 cm^3
• 极化性: 43.592922 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.74
• LOG S: -5.03
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 6